[2-[1-(cyclopropylmethyl)-6-(6-methylsulfanyl-3-pyridinyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(6S)-6-methyl-3-azabicyclo[3.2.1]octan-3-yl]methanone

C36H39N5O2S — CID 167256872

About [2-[1-(cyclopropylmethyl)-6-(6-methylsulfanyl-3-pyridinyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(6S)-6-methyl-3-azabicyclo[3.2.1]octan-3-yl]methanone

[2-[1-(cyclopropylmethyl)-6-(6-methylsulfanyl-3-pyridinyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(6S)-6-methyl-3-azabicyclo[3.2.1]octan-3-yl]methanone (PubChem CID 167256872) has the molecular formula C36H39N5O2S and a molecular weight of 605.81 g/mol. Its IUPAC name is [2-[1-(cyclopropylmethyl)-6-(6-methylsulfanyl-3-pyridinyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(6S)-6-methyl-3-azabicyclo[3.2.1]octan-3-yl]methanone.

Molecular Properties

• Compound Name: [2-[1-(cyclopropylmethyl)-6-(6-methylsulfanyl-3-pyridinyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(6S)-6-methyl-3-azabicyclo[3.2.1]octan-3-yl]methanone
• PubChem CID: 167256872
• Molecular Formula: C36H39N5O2S
• Molecular Weight: 605.81 g/mol
• Exact Mass: 605.28
• IUPAC Name: [2-[1-(cyclopropylmethyl)-6-(6-methylsulfanyl-3-pyridinyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(6S)-6-methyl-3-azabicyclo[3.2.1]octan-3-yl]methanone
• SMILES: COc1cc(C(=O)N2CC3CC(C2)[C@@H](C)C3)cc2nc(-c3cc4ccc(-c5ccc(SC)nc5)cc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C36H39N5O2S/c1-21-11-23-12-28(21)20-40(18-23)36(42)27-13-29-34(32(16-27)43-3)39(2)35(38-29)31-15-25-8-7-24(26-9-10-33(44-4)37-17-26)14-30(25)41(31)19-22-5-6-22/h7-10,13-17,21-23,28H,5-6,11-12,18-20H2,1-4H3/t21-,23?,28?/m0/s1
• InChIKey: FYYXYLTUJDFASP-QAAXHWMCSA-N
• XLogP: 7.52
• TPSA: 65.18 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.81
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[1-(cyclopropylmethyl)-6-(6-methylsulfanyl-3-pyridinyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(6S)-6-methyl-3-azabicyclo[3.2.1]octan-3-yl]methanone?

The IUPAC name of [2-[1-(cyclopropylmethyl)-6-(6-methylsulfanyl-3-pyridinyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(6S)-6-methyl-3-azabicyclo[3.2.1]octan-3-yl]methanone (CID 167256872) is [2-[1-(cyclopropylmethyl)-6-(6-methylsulfanyl-3-pyridinyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(6S)-6-methyl-3-azabicyclo[3.2.1]octan-3-yl]methanone.

What is the SMILES notation for [2-[1-(cyclopropylmethyl)-6-(6-methylsulfanyl-3-pyridinyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(6S)-6-methyl-3-azabicyclo[3.2.1]octan-3-yl]methanone?

The canonical SMILES for [2-[1-(cyclopropylmethyl)-6-(6-methylsulfanyl-3-pyridinyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(6S)-6-methyl-3-azabicyclo[3.2.1]octan-3-yl]methanone is COc1cc(C(=O)N2CC3CC(C2)[C@@H](C)C3)cc2nc(-c3cc4ccc(-c5ccc(SC)nc5)cc4n3CC3CC3)n(C)c12.

What is the InChIKey of [2-[1-(cyclopropylmethyl)-6-(6-methylsulfanyl-3-pyridinyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(6S)-6-methyl-3-azabicyclo[3.2.1]octan-3-yl]methanone?

The InChIKey is FYYXYLTUJDFASP-QAAXHWMCSA-N. The full InChI is InChI=1S/C36H39N5O2S/c1-21-11-23-12-28(21)20-40(18-23)36(42)27-13-29-34(32(16-27)43-3)39(2)35(38-29)31-15-25-8-7-24(26-9-10-33(44-4)37-17-26)14-30(25)41(31)19-22-5-6-22/h7-10,13-17,21-23,28H,5-6,11-12,18-20H2,1-4H3/t21-,23?,28?/m0/s1.

What are the key properties of [2-[1-(cyclopropylmethyl)-6-(6-methylsulfanyl-3-pyridinyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(6S)-6-methyl-3-azabicyclo[3.2.1]octan-3-yl]methanone?

[2-[1-(cyclopropylmethyl)-6-(6-methylsulfanyl-3-pyridinyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(6S)-6-methyl-3-azabicyclo[3.2.1]octan-3-yl]methanone has a molecular weight of 605.81 g/mol, XLogP of 7.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(cyclopropylmethyl)-6-(6-methylsulfanyl-3-pyridinyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(6S)-6-methyl-3-azabicyclo[3.2.1]octan-3-yl]methanone is sourced from PubChem (CID 167256872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).