1-[[5-chloro-1-(3-methylbutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one;1-[[5-chloro-1-(3-methylbutyl)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

C68H73Cl3N12O6S — CID 159751118

About 1-[[5-chloro-1-(3-methylbutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one;1-[[5-chloro-1-(3-methylbutyl)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

1-[[5-chloro-1-(3-methylbutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one;1-[[5-chloro-1-(3-methylbutyl)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 (PubChem CID 159751118) has the molecular formula C68H73Cl3N12O6S and a molecular weight of 1292.84 g/mol. Its IUPAC name is 1-[[5-chloro-1-(3-methylbutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one;1-[[5-chloro-1-(3-methylbutyl)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.

Molecular Properties

• Compound Name: 1-[[5-chloro-1-(3-methylbutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one;1-[[5-chloro-1-(3-methylbutyl)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
• PubChem CID: 159751118
• Molecular Formula: C68H73Cl3N12O6S
• Molecular Weight: 1292.84 g/mol
• Exact Mass: 1290.46
• IUPAC Name: 1-[[5-chloro-1-(3-methylbutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one;1-[[5-chloro-1-(3-methylbutyl)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
• SMILES: CC(C)CCn1c(Cn2c(=O)n(C3CC3)c3ccccc32)cc2nc(Cl)ccc21.CC(C)CCn1c(Cn2c(=O)n(C3COC3)c3ccccc32)cc2nc(Cl)ccc21.CS(=O)(=O)CCCn1c(Cn2c(=O)n(C3CC3)c3ccccc32)cc2nc(Cl)ccc21
• InChI: InChI=1S/C23H25ClN4O2.C23H25ClN4O.C22H23ClN4O3S/c1-15(2)9-10-26-16(11-18-19(26)7-8-22(24)25-18)12-27-20-5-3-4-6-21(20)28(23(27)29)17-13-30-14-17;1-15(2)11-12-26-17(13-18-19(26)9-10-22(24)25-18)14-27-20-5-3-4-6-21(20)28(23(27)29)16-7-8-16;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/h3-8,11,15,17H,9-10,12-14H2,1-2H3;3-6,9-10,13,15-16H,7-8,11-12,14H2,1-2H3;2-3,5-6,9-10,13,15H,4,7-8,11-12,14H2,1H3
• InChIKey: NDQXKQWFTHZFKY-UHFFFAOYSA-N
• XLogP: 13.33
• TPSA: 177.62 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1292.84
LogP ≤ 5	13.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

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-methylbutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one;1-[[5-chloro-1-(3-methylbutyl)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?

The IUPAC name of 1-[[5-chloro-1-(3-methylbutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one;1-[[5-chloro-1-(3-methylbutyl)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 (CID 159751118) is 1-[[5-chloro-1-(3-methylbutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one;1-[[5-chloro-1-(3-methylbutyl)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.

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

The canonical SMILES for 1-[[5-chloro-1-(3-methylbutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one;1-[[5-chloro-1-(3-methylbutyl)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 is CC(C)CCn1c(Cn2c(=O)n(C3CC3)c3ccccc32)cc2nc(Cl)ccc21.CC(C)CCn1c(Cn2c(=O)n(C3COC3)c3ccccc32)cc2nc(Cl)ccc21.CS(=O)(=O)CCCn1c(Cn2c(=O)n(C3CC3)c3ccccc32)cc2nc(Cl)ccc21.

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

The InChIKey is NDQXKQWFTHZFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2.C23H25ClN4O.C22H23ClN4O3S/c1-15(2)9-10-26-16(11-18-19(26)7-8-22(24)25-18)12-27-20-5-3-4-6-21(20)28(23(27)29)17-13-30-14-17;1-15(2)11-12-26-17(13-18-19(26)9-10-22(24)25-18)14-27-20-5-3-4-6-21(20)28(23(27)29)16-7-8-16;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/h3-8,11,15,17H,9-10,12-14H2,1-2H3;3-6,9-10,13,15-16H,7-8,11-12,14H2,1-2H3;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-methylbutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one;1-[[5-chloro-1-(3-methylbutyl)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?

1-[[5-chloro-1-(3-methylbutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one;1-[[5-chloro-1-(3-methylbutyl)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 has a molecular weight of 1292.84 g/mol, XLogP of 13.33, 19 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-chloro-1-(3-methylbutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one;1-[[5-chloro-1-(3-methylbutyl)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 is sourced from PubChem (CID 159751118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).