8O1

4-{2-[(cyclopropylmethyl)amino]-5-(ethylsulfonyl)phenyl}-6-methyl-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one

Created:	2017-02-22
Last modified:	2017-06-21

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1 entries where 8O1 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	0
Bond Count	53
Aromatic Bond Count	11

2D diagram of 8O1

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Chemical Component Summary
Name	4-{2-[(cyclopropylmethyl)amino]-5-(ethylsulfonyl)phenyl}-6-methyl-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one
Systematic Name (OpenEye OEToolkits)	4-[2-(cyclopropylmethylamino)-5-ethylsulfonyl-phenyl]-6-methyl-1~{H}-pyrrolo[2,3-c]pyridin-7-one
Formula	C₂₀ H₂₃ N₃ O₃ S
Molecular Weight	385.48
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(c(ccc1S(CC)(=O)=O)NCC2CC2)C=3c4c(C(N(C=3)C)=O)ncc4
SMILES	CACTVS	3.385	CC[S](=O)(=O)c1ccc(NCC2CC2)c(c1)C3=CN(C)C(=O)c4[nH]ccc34
SMILES	OpenEye OEToolkits	2.0.6	CCS(=O)(=O)c1ccc(c(c1)C2=CN(C(=O)c3c2cc[nH]3)C)NCC4CC4
Canonical SMILES	CACTVS	3.385	CC[S](=O)(=O)c1ccc(NCC2CC2)c(c1)C3=CN(C)C(=O)c4[nH]ccc34
Canonical SMILES	OpenEye OEToolkits	2.0.6	CCS(=O)(=O)c1ccc(c(c1)C2=CN(C(=O)c3c2cc[nH]3)C)NCC4CC4
InChI	InChI	1.03	InChI=1S/C20H23N3O3S/c1-3-27(25,26)14-6-7-18(22-11-13-4-5-13)16(10-14)17-12-23(2)20(24)19-15(17)8-9-21-19/h6-10,12-13,21-22H,3-5,11H2,1-2H3
InChIKey	InChI	1.03	ZQRYCQNBELIIBM-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3907558
PubChem	89656215
ChEMBL	CHEMBL3907558

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