methyl 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-indole-3-carboxylate

C38H38N6O4 — CID 166494307

About methyl 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-indole-3-carboxylate

methyl 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-indole-3-carboxylate (PubChem CID 166494307) has the molecular formula C38H38N6O4 and a molecular weight of 642.76 g/mol. Its IUPAC name is methyl 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-indole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-indole-3-carboxylate
• PubChem CID: 166494307
• Molecular Formula: C38H38N6O4
• Molecular Weight: 642.76 g/mol
• Exact Mass: 642.30
• IUPAC Name: methyl 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-indole-3-carboxylate
• SMILES: COC(=O)c1c[nH]c2ccc(-c3ccc4cc(-c5nc6cc(C(=O)N7CC8CCC7[C@@H]8N)cc(OC)c6n5C)n(CC5CC5)c4c3)cc12
• InChI: InChI=1S/C38H38N6O4/c1-42-35-29(13-25(16-33(35)47-2)37(45)44-19-24-9-11-30(44)34(24)39)41-36(42)32-15-23-7-6-22(14-31(23)43(32)18-20-4-5-20)21-8-10-28-26(12-21)27(17-40-28)38(46)48-3/h6-8,10,12-17,20,24,30,34,40H,4-5,9,11,18-19,39H2,1-3H3/t24?,30?,34-/m1/s1
• InChIKey: HHDNBURUBIJEMW-WKNZRQKGSA-N
• XLogP: 6.11
• TPSA: 120.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.76
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-indole-3-carboxylate?

The IUPAC name of methyl 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-indole-3-carboxylate (CID 166494307) is methyl 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-indole-3-carboxylate.

What is the SMILES notation for methyl 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-indole-3-carboxylate?

The canonical SMILES for methyl 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-indole-3-carboxylate is COC(=O)c1c[nH]c2ccc(-c3ccc4cc(-c5nc6cc(C(=O)N7CC8CCC7[C@@H]8N)cc(OC)c6n5C)n(CC5CC5)c4c3)cc12.

What is the InChIKey of methyl 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-indole-3-carboxylate?

The InChIKey is HHDNBURUBIJEMW-WKNZRQKGSA-N. The full InChI is InChI=1S/C38H38N6O4/c1-42-35-29(13-25(16-33(35)47-2)37(45)44-19-24-9-11-30(44)34(24)39)41-36(42)32-15-23-7-6-22(14-31(23)43(32)18-20-4-5-20)21-8-10-28-26(12-21)27(17-40-28)38(46)48-3/h6-8,10,12-17,20,24,30,34,40H,4-5,9,11,18-19,39H2,1-3H3/t24?,30?,34-/m1/s1.

What are the key properties of methyl 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-indole-3-carboxylate?

methyl 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-indole-3-carboxylate has a molecular weight of 642.76 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-indole-3-carboxylate is sourced from PubChem (CID 166494307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).