2-(4-methoxy-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxocyclohexyl)-4-phenylmethoxybutan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide

C36H43N3O6 — CID 163889941

About 2-(4-methoxy-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxocyclohexyl)-4-phenylmethoxybutan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide

2-(4-methoxy-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxocyclohexyl)-4-phenylmethoxybutan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide (PubChem CID 163889941) has the molecular formula C36H43N3O6 and a molecular weight of 613.76 g/mol. Its IUPAC name is 2-(4-methoxy-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxocyclohexyl)-4-phenylmethoxybutan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide.

Molecular Properties

• Compound Name: 2-(4-methoxy-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxocyclohexyl)-4-phenylmethoxybutan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide
• PubChem CID: 163889941
• Molecular Formula: C36H43N3O6
• Molecular Weight: 613.76 g/mol
• Exact Mass: 613.32
• IUPAC Name: 2-(4-methoxy-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxocyclohexyl)-4-phenylmethoxybutan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)N3CC4CCCCC4C3C(=O)NC(CC3CCCCC3=O)C(=O)COCc3ccccc3)cc12
• InChI: InChI=1S/C36H43N3O6/c1-44-33-17-9-15-28-27(33)19-30(37-28)36(43)39-20-25-13-5-7-14-26(25)34(39)35(42)38-29(18-24-12-6-8-16-31(24)40)32(41)22-45-21-23-10-3-2-4-11-23/h2-4,9-11,15,17,19,24-26,29,34,37H,5-8,12-14,16,18,20-22H2,1H3,(H,38,42)
• InChIKey: IKZAWOHIKCMMQQ-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.76
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxocyclohexyl)-4-phenylmethoxybutan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide?

The IUPAC name of 2-(4-methoxy-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxocyclohexyl)-4-phenylmethoxybutan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide (CID 163889941) is 2-(4-methoxy-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxocyclohexyl)-4-phenylmethoxybutan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide.

What is the SMILES notation for 2-(4-methoxy-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxocyclohexyl)-4-phenylmethoxybutan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide?

The canonical SMILES for 2-(4-methoxy-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxocyclohexyl)-4-phenylmethoxybutan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide is COc1cccc2[nH]c(C(=O)N3CC4CCCCC4C3C(=O)NC(CC3CCCCC3=O)C(=O)COCc3ccccc3)cc12.

What is the InChIKey of 2-(4-methoxy-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxocyclohexyl)-4-phenylmethoxybutan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide?

The InChIKey is IKZAWOHIKCMMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N3O6/c1-44-33-17-9-15-28-27(33)19-30(37-28)36(43)39-20-25-13-5-7-14-26(25)34(39)35(42)38-29(18-24-12-6-8-16-31(24)40)32(41)22-45-21-23-10-3-2-4-11-23/h2-4,9-11,15,17,19,24-26,29,34,37H,5-8,12-14,16,18,20-22H2,1H3,(H,38,42).

What are the key properties of 2-(4-methoxy-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxocyclohexyl)-4-phenylmethoxybutan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide?

2-(4-methoxy-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxocyclohexyl)-4-phenylmethoxybutan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide has a molecular weight of 613.76 g/mol, XLogP of 5.23, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxy-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxocyclohexyl)-4-phenylmethoxybutan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide is sourced from PubChem (CID 163889941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).