1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(oxolan-3-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(3R)-oxolan-3-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(3S)-oxolan-3-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone

C72H81N9O12S3 — CID 158497519

IUPAC1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(oxolan-3-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(3R)-oxolan-3-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(3S)-oxolan-3-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
SMILESCC1=Nc2c(Nc3ccc(C4CCOC4)cc3S(C)(=O)=O)cc(CC(=O)C3CC3)nc2C1.CC1=Nc2c(Nc3ccc([C@@H]4CCOC4)cc3S(C)(=O)=O)cc(CC(=O)C3CC3)nc2C1.CC1=Nc2c(Nc3ccc([C@H]4CCOC4)cc3S(C)(=O)=O)cc(CC(=O)C3CC3)nc2C1
InChIInChI=1S/3C24H27N3O4S/c3*1-14-9-20-24(25-14)21(11-18(26-20)12-22(28)15-3-4-15)27-19-6-5-16(17-7-8-31-13-17)10-23(19)32(2,29)30/h3*5-6,10-11,15,17H,3-4,7-9,12-13H2,1-2H3,(H,26,27)/t2*17-;/m10./s1
InChIKeyHJMBOUMWVIZOSL-PUTKXPNSSA-N
MW1360.69 g/mol
LogP11.71
Rot. Bonds21

About 1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(oxolan-3-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(3R)-oxolan-3-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(3S)-oxolan-3-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone

1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(oxolan-3-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(3R)-oxolan-3-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(3S)-oxolan-3-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone (PubChem CID 158497519) has the molecular formula C72H81N9O12S3 and a molecular weight of 1360.69 g/mol. Its IUPAC name is 1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(oxolan-3-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(3R)-oxolan-3-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(3S)-oxolan-3-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(oxolan-3-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(3R)-oxolan-3-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(3S)-oxolan-3-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
PubChem CID158497519
Molecular FormulaC72H81N9O12S3
Molecular Weight1360.69 g/mol
Exact Mass1359.52
IUPAC Name1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(oxolan-3-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(3R)-oxolan-3-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(3S)-oxolan-3-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
SMILESCC1=Nc2c(Nc3ccc(C4CCOC4)cc3S(C)(=O)=O)cc(CC(=O)C3CC3)nc2C1.CC1=Nc2c(Nc3ccc([C@@H]4CCOC4)cc3S(C)(=O)=O)cc(CC(=O)C3CC3)nc2C1.CC1=Nc2c(Nc3ccc([C@H]4CCOC4)cc3S(C)(=O)=O)cc(CC(=O)C3CC3)nc2C1
InChIInChI=1S/3C24H27N3O4S/c3*1-14-9-20-24(25-14)21(11-18(26-20)12-22(28)15-3-4-15)27-19-6-5-16(17-7-8-31-13-17)10-23(19)32(2,29)30/h3*5-6,10-11,15,17H,3-4,7-9,12-13H2,1-2H3,(H,26,27)/t2*17-;/m10./s1
InChIKeyHJMBOUMWVIZOSL-PUTKXPNSSA-N
XLogP11.71
TPSA293.16 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001360.69
LogP ≤ 511.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Analyze 1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(oxolan-3-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(3R)-oxolan-3-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(3S)-oxolan-3-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(oxolan-3-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(3R)-oxolan-3-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(3S)-oxolan-3-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The IUPAC name of 1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(oxolan-3-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(3R)-oxolan-3-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(3S)-oxolan-3-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone (CID 158497519) is 1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(oxolan-3-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(3R)-oxolan-3-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(3S)-oxolan-3-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(oxolan-3-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(3R)-oxolan-3-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(3S)-oxolan-3-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The canonical SMILES for 1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(oxolan-3-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(3R)-oxolan-3-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(3S)-oxolan-3-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is CC1=Nc2c(Nc3ccc(C4CCOC4)cc3S(C)(=O)=O)cc(CC(=O)C3CC3)nc2C1.CC1=Nc2c(Nc3ccc([C@@H]4CCOC4)cc3S(C)(=O)=O)cc(CC(=O)C3CC3)nc2C1.CC1=Nc2c(Nc3ccc([C@H]4CCOC4)cc3S(C)(=O)=O)cc(CC(=O)C3CC3)nc2C1.
What is the InChIKey of 1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(oxolan-3-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(3R)-oxolan-3-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(3S)-oxolan-3-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The InChIKey is HJMBOUMWVIZOSL-PUTKXPNSSA-N. The full InChI is InChI=1S/3C24H27N3O4S/c3*1-14-9-20-24(25-14)21(11-18(26-20)12-22(28)15-3-4-15)27-19-6-5-16(17-7-8-31-13-17)10-23(19)32(2,29)30/h3*5-6,10-11,15,17H,3-4,7-9,12-13H2,1-2H3,(H,26,27)/t2*17-;/m10./s1.
What are the key properties of 1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(oxolan-3-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(3R)-oxolan-3-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(3S)-oxolan-3-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(oxolan-3-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(3R)-oxolan-3-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(3S)-oxolan-3-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone has a molecular weight of 1360.69 g/mol, XLogP of 11.71, 21 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(oxolan-3-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(3R)-oxolan-3-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(3S)-oxolan-3-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is sourced from PubChem (CID 158497519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).