5-(6-chloro-1H-indole-3-carbonyl)-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide

C40H46ClN5O6 — CID 167271480

About 5-(6-chloro-1H-indole-3-carbonyl)-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide

5-(6-chloro-1H-indole-3-carbonyl)-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide (PubChem CID 167271480) has the molecular formula C40H46ClN5O6 and a molecular weight of 728.29 g/mol. Its IUPAC name is 5-(6-chloro-1H-indole-3-carbonyl)-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide.

Molecular Properties

• Compound Name: 5-(6-chloro-1H-indole-3-carbonyl)-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide
• PubChem CID: 167271480
• Molecular Formula: C40H46ClN5O6
• Molecular Weight: 728.29 g/mol
• Exact Mass: 727.31
• IUPAC Name: 5-(6-chloro-1H-indole-3-carbonyl)-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide
• SMILES: CNC(=O)[C@H](CCCc1ccccc1)NC(=O)C1CN(C(=O)c2c[nH]c3cc(Cl)ccc23)CC2CN(C(=O)c3ccc(OC(C)C)c(OC)c3)CC21
• InChI: InChI=1S/C40H46ClN5O6/c1-24(2)52-35-16-13-26(17-36(35)51-4)39(49)45-20-27-21-46(40(50)30-19-43-34-18-28(41)14-15-29(30)34)23-32(31(27)22-45)37(47)44-33(38(48)42-3)12-8-11-25-9-6-5-7-10-25/h5-7,9-10,13-19,24,27,31-33,43H,8,11-12,20-23H2,1-4H3,(H,42,48)(H,44,47)/t27?,31?,32?,33-/m0/s1
• InChIKey: SWMFTOAVCNWJQE-HCZOAUPCSA-N
• XLogP: 5.33
• TPSA: 133.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.29
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-1H-indole-3-carbonyl)-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide?

The IUPAC name of 5-(6-chloro-1H-indole-3-carbonyl)-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide (CID 167271480) is 5-(6-chloro-1H-indole-3-carbonyl)-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide.

What is the SMILES notation for 5-(6-chloro-1H-indole-3-carbonyl)-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide?

The canonical SMILES for 5-(6-chloro-1H-indole-3-carbonyl)-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide is CNC(=O)[C@H](CCCc1ccccc1)NC(=O)C1CN(C(=O)c2c[nH]c3cc(Cl)ccc23)CC2CN(C(=O)c3ccc(OC(C)C)c(OC)c3)CC21.

What is the InChIKey of 5-(6-chloro-1H-indole-3-carbonyl)-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide?

The InChIKey is SWMFTOAVCNWJQE-HCZOAUPCSA-N. The full InChI is InChI=1S/C40H46ClN5O6/c1-24(2)52-35-16-13-26(17-36(35)51-4)39(49)45-20-27-21-46(40(50)30-19-43-34-18-28(41)14-15-29(30)34)23-32(31(27)22-45)37(47)44-33(38(48)42-3)12-8-11-25-9-6-5-7-10-25/h5-7,9-10,13-19,24,27,31-33,43H,8,11-12,20-23H2,1-4H3,(H,42,48)(H,44,47)/t27?,31?,32?,33-/m0/s1.

What are the key properties of 5-(6-chloro-1H-indole-3-carbonyl)-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide?

5-(6-chloro-1H-indole-3-carbonyl)-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide has a molecular weight of 728.29 g/mol, XLogP of 5.33, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6-chloro-1H-indole-3-carbonyl)-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide is sourced from PubChem (CID 167271480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).