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

C37H37N7O4 — CID 166493917

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

methyl 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1H-indole-2-carboxylate (PubChem CID 166493917) has the molecular formula C37H37N7O4 and a molecular weight of 643.75 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)pyrrolo[2,3-b]pyridin-6-yl]-1H-indole-2-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)pyrrolo[2,3-b]pyridin-6-yl]-1H-indole-2-carboxylate
• PubChem CID: 166493917
• Molecular Formula: C37H37N7O4
• Molecular Weight: 643.75 g/mol
• Exact Mass: 643.29
• 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)pyrrolo[2,3-b]pyridin-6-yl]-1H-indole-2-carboxylate
• SMILES: COC(=O)c1cc2cc(-c3ccc4cc(-c5nc6cc(C(=O)N7CC8CCC7[C@@H]8N)cc(OC)c6n5C)n(CC5CC5)c4n3)ccc2[nH]1
• InChI: InChI=1S/C37H37N7O4/c1-42-33-27(14-24(16-31(33)47-2)36(45)44-18-22-8-11-29(44)32(22)38)41-35(42)30-15-21-7-10-25(40-34(21)43(30)17-19-4-5-19)20-6-9-26-23(12-20)13-28(39-26)37(46)48-3/h6-7,9-10,12-16,19,22,29,32,39H,4-5,8,11,17-18,38H2,1-3H3/t22?,29?,32-/m1/s1
• InChIKey: QNDOICZZNOXIHY-OXZXHNBXSA-N
• XLogP: 5.51
• TPSA: 133.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.75
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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)pyrrolo[2,3-b]pyridin-6-yl]-1H-indole-2-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)pyrrolo[2,3-b]pyridin-6-yl]-1H-indole-2-carboxylate (CID 166493917) is methyl 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1H-indole-2-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)pyrrolo[2,3-b]pyridin-6-yl]-1H-indole-2-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)pyrrolo[2,3-b]pyridin-6-yl]-1H-indole-2-carboxylate is COC(=O)c1cc2cc(-c3ccc4cc(-c5nc6cc(C(=O)N7CC8CCC7[C@@H]8N)cc(OC)c6n5C)n(CC5CC5)c4n3)ccc2[nH]1.

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)pyrrolo[2,3-b]pyridin-6-yl]-1H-indole-2-carboxylate?

The InChIKey is QNDOICZZNOXIHY-OXZXHNBXSA-N. The full InChI is InChI=1S/C37H37N7O4/c1-42-33-27(14-24(16-31(33)47-2)36(45)44-18-22-8-11-29(44)32(22)38)41-35(42)30-15-21-7-10-25(40-34(21)43(30)17-19-4-5-19)20-6-9-26-23(12-20)13-28(39-26)37(46)48-3/h6-7,9-10,12-16,19,22,29,32,39H,4-5,8,11,17-18,38H2,1-3H3/t22?,29?,32-/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)pyrrolo[2,3-b]pyridin-6-yl]-1H-indole-2-carboxylate?

methyl 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1H-indole-2-carboxylate has a molecular weight of 643.75 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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)pyrrolo[2,3-b]pyridin-6-yl]-1H-indole-2-carboxylate is sourced from PubChem (CID 166493917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).