N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(2,4-dimethoxyphenyl)-1H-indole-2-carboxamide

C30H40N4O3 — CID 59600225

About N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(2,4-dimethoxyphenyl)-1H-indole-2-carboxamide

N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(2,4-dimethoxyphenyl)-1H-indole-2-carboxamide (PubChem CID 59600225) has the molecular formula C30H40N4O3 and a molecular weight of 504.68 g/mol. Its IUPAC name is N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(2,4-dimethoxyphenyl)-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(2,4-dimethoxyphenyl)-1H-indole-2-carboxamide
• PubChem CID: 59600225
• Molecular Formula: C30H40N4O3
• Molecular Weight: 504.68 g/mol
• Exact Mass: 504.31
• IUPAC Name: N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(2,4-dimethoxyphenyl)-1H-indole-2-carboxamide
• SMILES: COc1ccc(-c2cccc3[nH]c(C(=O)NC4CCN(CCN5CCCCCC5)CC4)cc23)c(OC)c1
• InChI: InChI=1S/C30H40N4O3/c1-36-23-10-11-25(29(20-23)37-2)24-8-7-9-27-26(24)21-28(32-27)30(35)31-22-12-16-34(17-13-22)19-18-33-14-5-3-4-6-15-33/h7-11,20-22,32H,3-6,12-19H2,1-2H3,(H,31,35)
• InChIKey: PUVFFUUFWINAAU-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 69.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.68
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(2,4-dimethoxyphenyl)-1H-indole-2-carboxamide?

The IUPAC name of N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(2,4-dimethoxyphenyl)-1H-indole-2-carboxamide (CID 59600225) is N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(2,4-dimethoxyphenyl)-1H-indole-2-carboxamide.

What is the SMILES notation for N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(2,4-dimethoxyphenyl)-1H-indole-2-carboxamide?

The canonical SMILES for N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(2,4-dimethoxyphenyl)-1H-indole-2-carboxamide is COc1ccc(-c2cccc3[nH]c(C(=O)NC4CCN(CCN5CCCCCC5)CC4)cc23)c(OC)c1.

What is the InChIKey of N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(2,4-dimethoxyphenyl)-1H-indole-2-carboxamide?

The InChIKey is PUVFFUUFWINAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O3/c1-36-23-10-11-25(29(20-23)37-2)24-8-7-9-27-26(24)21-28(32-27)30(35)31-22-12-16-34(17-13-22)19-18-33-14-5-3-4-6-15-33/h7-11,20-22,32H,3-6,12-19H2,1-2H3,(H,31,35).

What are the key properties of N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(2,4-dimethoxyphenyl)-1H-indole-2-carboxamide?

N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(2,4-dimethoxyphenyl)-1H-indole-2-carboxamide has a molecular weight of 504.68 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(2,4-dimethoxyphenyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 59600225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).