1-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one;3-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropyl-5-methylbenzimidazol-2-one;1-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(oxetan-3-yl)benzimidazol-2-one

C67H71Cl3N12O10S3 — CID 160518166

About 1-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one;3-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropyl-5-methylbenzimidazol-2-one;1-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(oxetan-3-yl)benzimidazol-2-one

1-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one;3-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropyl-5-methylbenzimidazol-2-one;1-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(oxetan-3-yl)benzimidazol-2-one (PubChem CID 160518166) has the molecular formula C67H71Cl3N12O10S3 and a molecular weight of 1406.94 g/mol. Its IUPAC name is 1-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one;3-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropyl-5-methylbenzimidazol-2-one;1-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(oxetan-3-yl)benzimidazol-2-one.

Molecular Properties

• Compound Name: 1-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one;3-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropyl-5-methylbenzimidazol-2-one;1-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(oxetan-3-yl)benzimidazol-2-one
• PubChem CID: 160518166
• Molecular Formula: C67H71Cl3N12O10S3
• Molecular Weight: 1406.94 g/mol
• Exact Mass: 1404.36
• IUPAC Name: 1-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one;3-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropyl-5-methylbenzimidazol-2-one;1-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(oxetan-3-yl)benzimidazol-2-one
• SMILES: CS(=O)(=O)CCCn1c(Cn2c(=O)n(C3CC3)c3ccccc32)cc2nc(Cl)ccc21.CS(=O)(=O)CCCn1c(Cn2c(=O)n(C3COC3)c3ccccc32)cc2nc(Cl)ccc21.Cc1ccc2c(c1)n(Cc1cc3nc(Cl)ccc3n1CCCS(C)(=O)=O)c(=O)n2C1CC1
• InChI: InChI=1S/C23H25ClN4O3S.C22H23ClN4O4S.C22H23ClN4O3S/c1-15-4-7-20-21(12-15)27(23(29)28(20)16-5-6-16)14-17-13-18-19(8-9-22(24)25-18)26(17)10-3-11-32(2,30)31;1-32(29,30)10-4-9-25-15(11-17-18(25)7-8-21(23)24-17)12-26-19-5-2-3-6-20(19)27(22(26)28)16-13-31-14-16;1-31(29,30)12-4-11-25-16(13-17-18(25)9-10-21(23)24-17)14-26-19-5-2-3-6-20(19)27(22(26)28)15-7-8-15/h4,7-9,12-13,16H,3,5-6,10-11,14H2,1-2H3;2-3,5-8,11,16H,4,9-10,12-14H2,1H3;2-3,5-6,9-10,13,15H,4,7-8,11-12,14H2,1H3
• InChIKey: QTXUFASLNAJLSI-UHFFFAOYSA-N
• XLogP: 10.42
• TPSA: 245.90 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1406.94
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one;3-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropyl-5-methylbenzimidazol-2-one;1-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(oxetan-3-yl)benzimidazol-2-one?

The IUPAC name of 1-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one;3-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropyl-5-methylbenzimidazol-2-one;1-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(oxetan-3-yl)benzimidazol-2-one (CID 160518166) is 1-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one;3-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropyl-5-methylbenzimidazol-2-one;1-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(oxetan-3-yl)benzimidazol-2-one.

What is the SMILES notation for 1-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one;3-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropyl-5-methylbenzimidazol-2-one;1-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(oxetan-3-yl)benzimidazol-2-one?

The canonical SMILES for 1-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one;3-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropyl-5-methylbenzimidazol-2-one;1-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(oxetan-3-yl)benzimidazol-2-one is CS(=O)(=O)CCCn1c(Cn2c(=O)n(C3CC3)c3ccccc32)cc2nc(Cl)ccc21.CS(=O)(=O)CCCn1c(Cn2c(=O)n(C3COC3)c3ccccc32)cc2nc(Cl)ccc21.Cc1ccc2c(c1)n(Cc1cc3nc(Cl)ccc3n1CCCS(C)(=O)=O)c(=O)n2C1CC1.

What is the InChIKey of 1-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one;3-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropyl-5-methylbenzimidazol-2-one;1-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(oxetan-3-yl)benzimidazol-2-one?

The InChIKey is QTXUFASLNAJLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3S.C22H23ClN4O4S.C22H23ClN4O3S/c1-15-4-7-20-21(12-15)27(23(29)28(20)16-5-6-16)14-17-13-18-19(8-9-22(24)25-18)26(17)10-3-11-32(2,30)31;1-32(29,30)10-4-9-25-15(11-17-18(25)7-8-21(23)24-17)12-26-19-5-2-3-6-20(19)27(22(26)28)16-13-31-14-16;1-31(29,30)12-4-11-25-16(13-17-18(25)9-10-21(23)24-17)14-26-19-5-2-3-6-20(19)27(22(26)28)15-7-8-15/h4,7-9,12-13,16H,3,5-6,10-11,14H2,1-2H3;2-3,5-8,11,16H,4,9-10,12-14H2,1H3;2-3,5-6,9-10,13,15H,4,7-8,11-12,14H2,1H3.

What are the key properties of 1-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one;3-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropyl-5-methylbenzimidazol-2-one;1-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(oxetan-3-yl)benzimidazol-2-one?

1-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one;3-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropyl-5-methylbenzimidazol-2-one;1-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(oxetan-3-yl)benzimidazol-2-one has a molecular weight of 1406.94 g/mol, XLogP of 10.42, 21 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one;3-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropyl-5-methylbenzimidazol-2-one;1-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(oxetan-3-yl)benzimidazol-2-one is sourced from PubChem (CID 160518166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).