N-[1-[2-(4-hydroxypiperidin-1-yl)ethyl]piperidin-4-yl]-4-[(7-methoxy-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide

C31H38N4O5 — CID 11157522

About N-[1-[2-(4-hydroxypiperidin-1-yl)ethyl]piperidin-4-yl]-4-[(7-methoxy-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide

N-[1-[2-(4-hydroxypiperidin-1-yl)ethyl]piperidin-4-yl]-4-[(7-methoxy-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide (PubChem CID 11157522) has the molecular formula C31H38N4O5 and a molecular weight of 546.67 g/mol. Its IUPAC name is N-[1-[2-(4-hydroxypiperidin-1-yl)ethyl]piperidin-4-yl]-4-[(7-methoxy-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[2-(4-hydroxypiperidin-1-yl)ethyl]piperidin-4-yl]-4-[(7-methoxy-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide
• PubChem CID: 11157522
• Molecular Formula: C31H38N4O5
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.28
• IUPAC Name: N-[1-[2-(4-hydroxypiperidin-1-yl)ethyl]piperidin-4-yl]-4-[(7-methoxy-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide
• SMILES: COc1cccc2c(COc3cccc4[nH]c(C(=O)NC5CCN(CCN6CCC(O)CC6)CC5)cc34)coc12
• InChI: InChI=1S/C31H38N4O5/c1-38-29-7-2-4-24-21(20-40-30(24)29)19-39-28-6-3-5-26-25(28)18-27(33-26)31(37)32-22-8-12-34(13-9-22)16-17-35-14-10-23(36)11-15-35/h2-7,18,20,22-23,33,36H,8-17,19H2,1H3,(H,32,37)
• InChIKey: VVVAVKBWLMLHPO-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 103.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-hydroxypiperidin-1-yl)ethyl]piperidin-4-yl]-4-[(7-methoxy-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide?

The IUPAC name of N-[1-[2-(4-hydroxypiperidin-1-yl)ethyl]piperidin-4-yl]-4-[(7-methoxy-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide (CID 11157522) is N-[1-[2-(4-hydroxypiperidin-1-yl)ethyl]piperidin-4-yl]-4-[(7-methoxy-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide.

What is the SMILES notation for N-[1-[2-(4-hydroxypiperidin-1-yl)ethyl]piperidin-4-yl]-4-[(7-methoxy-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide?

The canonical SMILES for N-[1-[2-(4-hydroxypiperidin-1-yl)ethyl]piperidin-4-yl]-4-[(7-methoxy-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide is COc1cccc2c(COc3cccc4[nH]c(C(=O)NC5CCN(CCN6CCC(O)CC6)CC5)cc34)coc12.

What is the InChIKey of N-[1-[2-(4-hydroxypiperidin-1-yl)ethyl]piperidin-4-yl]-4-[(7-methoxy-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide?

The InChIKey is VVVAVKBWLMLHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O5/c1-38-29-7-2-4-24-21(20-40-30(24)29)19-39-28-6-3-5-26-25(28)18-27(33-26)31(37)32-22-8-12-34(13-9-22)16-17-35-14-10-23(36)11-15-35/h2-7,18,20,22-23,33,36H,8-17,19H2,1H3,(H,32,37).

What are the key properties of N-[1-[2-(4-hydroxypiperidin-1-yl)ethyl]piperidin-4-yl]-4-[(7-methoxy-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide?

N-[1-[2-(4-hydroxypiperidin-1-yl)ethyl]piperidin-4-yl]-4-[(7-methoxy-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide has a molecular weight of 546.67 g/mol, XLogP of 4.15, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-(4-hydroxypiperidin-1-yl)ethyl]piperidin-4-yl]-4-[(7-methoxy-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide is sourced from PubChem (CID 11157522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).