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

C35H42N4O6 — CID 162695492

About 2-(4-methoxy-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxopiperidin-3-yl)-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-oxopiperidin-3-yl)-4-phenylmethoxybutan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide (PubChem CID 162695492) has the molecular formula C35H42N4O6 and a molecular weight of 614.74 g/mol. Its IUPAC name is 2-(4-methoxy-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxopiperidin-3-yl)-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-oxopiperidin-3-yl)-4-phenylmethoxybutan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide
• PubChem CID: 162695492
• Molecular Formula: C35H42N4O6
• Molecular Weight: 614.74 g/mol
• Exact Mass: 614.31
• IUPAC Name: 2-(4-methoxy-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxopiperidin-3-yl)-4-phenylmethoxybutan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)N3CC4CCCCC4C3C(=O)NC(CC3CCCNC3=O)C(=O)COCc3ccccc3)cc12
• InChI: InChI=1S/C35H42N4O6/c1-44-31-15-7-14-27-26(31)18-29(37-27)35(43)39-19-24-11-5-6-13-25(24)32(39)34(42)38-28(17-23-12-8-16-36-33(23)41)30(40)21-45-20-22-9-3-2-4-10-22/h2-4,7,9-10,14-15,18,23-25,28,32,37H,5-6,8,11-13,16-17,19-21H2,1H3,(H,36,41)(H,38,42)
• InChIKey: SWMWXURGVXIZLJ-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 129.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.74
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
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-oxopiperidin-3-yl)-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-oxopiperidin-3-yl)-4-phenylmethoxybutan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide (CID 162695492) is 2-(4-methoxy-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxopiperidin-3-yl)-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-oxopiperidin-3-yl)-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-oxopiperidin-3-yl)-4-phenylmethoxybutan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide is COc1cccc2[nH]c(C(=O)N3CC4CCCCC4C3C(=O)NC(CC3CCCNC3=O)C(=O)COCc3ccccc3)cc12.

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

The InChIKey is SWMWXURGVXIZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N4O6/c1-44-31-15-7-14-27-26(31)18-29(37-27)35(43)39-19-24-11-5-6-13-25(24)32(39)34(42)38-28(17-23-12-8-16-36-33(23)41)30(40)21-45-20-22-9-3-2-4-10-22/h2-4,7,9-10,14-15,18,23-25,28,32,37H,5-6,8,11-13,16-17,19-21H2,1H3,(H,36,41)(H,38,42).

What are the key properties of 2-(4-methoxy-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxopiperidin-3-yl)-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-oxopiperidin-3-yl)-4-phenylmethoxybutan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide has a molecular weight of 614.74 g/mol, XLogP of 3.99, 11 rotatable bonds, 3 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-oxopiperidin-3-yl)-4-phenylmethoxybutan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide is sourced from PubChem (CID 162695492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).