5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2R)-2-formyl-1-(methylamino)-5-phenylpentan-2-yl]-2-(2-methyl-1H-indole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide

C41H45ClN6O4 — CID 167271978

About 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2R)-2-formyl-1-(methylamino)-5-phenylpentan-2-yl]-2-(2-methyl-1H-indole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide

5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2R)-2-formyl-1-(methylamino)-5-phenylpentan-2-yl]-2-(2-methyl-1H-indole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide (PubChem CID 167271978) has the molecular formula C41H45ClN6O4 and a molecular weight of 721.30 g/mol. Its IUPAC name is 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2R)-2-formyl-1-(methylamino)-5-phenylpentan-2-yl]-2-(2-methyl-1H-indole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2R)-2-formyl-1-(methylamino)-5-phenylpentan-2-yl]-2-(2-methyl-1H-indole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide
• PubChem CID: 167271978
• Molecular Formula: C41H45ClN6O4
• Molecular Weight: 721.30 g/mol
• Exact Mass: 720.32
• IUPAC Name: 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2R)-2-formyl-1-(methylamino)-5-phenylpentan-2-yl]-2-(2-methyl-1H-indole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide
• SMILES: CNC[C@@](C=O)(CCCc1ccccc1)NC(=O)C1CN(C(=O)Cc2c[nH]c3cc(Cl)ccc23)CC2CN(C(=O)c3ccc4[nH]c(C)cc4c3)CC21
• InChI: InChI=1S/C41H45ClN6O4/c1-26-15-29-16-28(10-13-36(29)45-26)40(52)48-21-31-20-47(38(50)17-30-19-44-37-18-32(42)11-12-33(30)37)23-35(34(31)22-48)39(51)46-41(25-49,24-43-2)14-6-9-27-7-4-3-5-8-27/h3-5,7-8,10-13,15-16,18-19,25,31,34-35,43-45H,6,9,14,17,20-24H2,1-2H3,(H,46,51)/t31?,34?,35?,41-/m1/s1
• InChIKey: VGEBHRQTUNBKHM-ACJQFHSGSA-N
• XLogP: 5.30
• TPSA: 130.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.30
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2R)-2-formyl-1-(methylamino)-5-phenylpentan-2-yl]-2-(2-methyl-1H-indole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide?

The IUPAC name of 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2R)-2-formyl-1-(methylamino)-5-phenylpentan-2-yl]-2-(2-methyl-1H-indole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide (CID 167271978) is 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2R)-2-formyl-1-(methylamino)-5-phenylpentan-2-yl]-2-(2-methyl-1H-indole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide.

What is the SMILES notation for 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2R)-2-formyl-1-(methylamino)-5-phenylpentan-2-yl]-2-(2-methyl-1H-indole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide?

The canonical SMILES for 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2R)-2-formyl-1-(methylamino)-5-phenylpentan-2-yl]-2-(2-methyl-1H-indole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide is CNC[C@@](C=O)(CCCc1ccccc1)NC(=O)C1CN(C(=O)Cc2c[nH]c3cc(Cl)ccc23)CC2CN(C(=O)c3ccc4[nH]c(C)cc4c3)CC21.

What is the InChIKey of 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2R)-2-formyl-1-(methylamino)-5-phenylpentan-2-yl]-2-(2-methyl-1H-indole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide?

The InChIKey is VGEBHRQTUNBKHM-ACJQFHSGSA-N. The full InChI is InChI=1S/C41H45ClN6O4/c1-26-15-29-16-28(10-13-36(29)45-26)40(52)48-21-31-20-47(38(50)17-30-19-44-37-18-32(42)11-12-33(30)37)23-35(34(31)22-48)39(51)46-41(25-49,24-43-2)14-6-9-27-7-4-3-5-8-27/h3-5,7-8,10-13,15-16,18-19,25,31,34-35,43-45H,6,9,14,17,20-24H2,1-2H3,(H,46,51)/t31?,34?,35?,41-/m1/s1.

What are the key properties of 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2R)-2-formyl-1-(methylamino)-5-phenylpentan-2-yl]-2-(2-methyl-1H-indole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide?

5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2R)-2-formyl-1-(methylamino)-5-phenylpentan-2-yl]-2-(2-methyl-1H-indole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide has a molecular weight of 721.30 g/mol, XLogP of 5.30, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2R)-2-formyl-1-(methylamino)-5-phenylpentan-2-yl]-2-(2-methyl-1H-indole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide is sourced from PubChem (CID 167271978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).