[2-[1-(cyclopropylmethyl)-6-(2-fluoro-4-methoxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone

C36H37FN4O3 — CID 167258143

About [2-[1-(cyclopropylmethyl)-6-(2-fluoro-4-methoxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone

[2-[1-(cyclopropylmethyl)-6-(2-fluoro-4-methoxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 167258143) has the molecular formula C36H37FN4O3 and a molecular weight of 592.72 g/mol. Its IUPAC name is [2-[1-(cyclopropylmethyl)-6-(2-fluoro-4-methoxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

• Compound Name: [2-[1-(cyclopropylmethyl)-6-(2-fluoro-4-methoxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone
• PubChem CID: 167258143
• Molecular Formula: C36H37FN4O3
• Molecular Weight: 592.72 g/mol
• Exact Mass: 592.28
• IUPAC Name: [2-[1-(cyclopropylmethyl)-6-(2-fluoro-4-methoxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone
• SMILES: COc1ccc(-c2ccc3cc(-c4nc5cc(C(=O)N6CC7CCC6[C@@H]7C)cc(OC)c5n4C)n(CC4CC4)c3c2)c(F)c1
• InChI: InChI=1S/C36H37FN4O3/c1-20-24-9-12-30(20)41(19-24)36(42)25-13-29-34(33(16-25)44-4)39(2)35(38-29)32-15-23-8-7-22(14-31(23)40(32)18-21-5-6-21)27-11-10-26(43-3)17-28(27)37/h7-8,10-11,13-17,20-21,24,30H,5-6,9,12,18-19H2,1-4H3/t20-,24?,30?/m1/s1
• InChIKey: ORFTYXYSPAQVNI-NSEUCPPASA-N
• XLogP: 7.30
• TPSA: 61.52 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.72
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[1-(cyclopropylmethyl)-6-(2-fluoro-4-methoxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

The IUPAC name of [2-[1-(cyclopropylmethyl)-6-(2-fluoro-4-methoxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 167258143) is [2-[1-(cyclopropylmethyl)-6-(2-fluoro-4-methoxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

What is the SMILES notation for [2-[1-(cyclopropylmethyl)-6-(2-fluoro-4-methoxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

The canonical SMILES for [2-[1-(cyclopropylmethyl)-6-(2-fluoro-4-methoxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone is COc1ccc(-c2ccc3cc(-c4nc5cc(C(=O)N6CC7CCC6[C@@H]7C)cc(OC)c5n4C)n(CC4CC4)c3c2)c(F)c1.

What is the InChIKey of [2-[1-(cyclopropylmethyl)-6-(2-fluoro-4-methoxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

The InChIKey is ORFTYXYSPAQVNI-NSEUCPPASA-N. The full InChI is InChI=1S/C36H37FN4O3/c1-20-24-9-12-30(20)41(19-24)36(42)25-13-29-34(33(16-25)44-4)39(2)35(38-29)32-15-23-8-7-22(14-31(23)40(32)18-21-5-6-21)27-11-10-26(43-3)17-28(27)37/h7-8,10-11,13-17,20-21,24,30H,5-6,9,12,18-19H2,1-4H3/t20-,24?,30?/m1/s1.

What are the key properties of [2-[1-(cyclopropylmethyl)-6-(2-fluoro-4-methoxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

[2-[1-(cyclopropylmethyl)-6-(2-fluoro-4-methoxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 592.72 g/mol, XLogP of 7.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(cyclopropylmethyl)-6-(2-fluoro-4-methoxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 167258143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).