N-[1-[2-(3,4-dihydroxypiperidin-1-yl)propyl]piperidin-4-yl]-4-[(5-fluoro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide

C31H37FN4O5 — CID 66841835

About N-[1-[2-(3,4-dihydroxypiperidin-1-yl)propyl]piperidin-4-yl]-4-[(5-fluoro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide

N-[1-[2-(3,4-dihydroxypiperidin-1-yl)propyl]piperidin-4-yl]-4-[(5-fluoro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide (PubChem CID 66841835) has the molecular formula C31H37FN4O5 and a molecular weight of 564.66 g/mol. Its IUPAC name is N-[1-[2-(3,4-dihydroxypiperidin-1-yl)propyl]piperidin-4-yl]-4-[(5-fluoro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[2-(3,4-dihydroxypiperidin-1-yl)propyl]piperidin-4-yl]-4-[(5-fluoro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide
• PubChem CID: 66841835
• Molecular Formula: C31H37FN4O5
• Molecular Weight: 564.66 g/mol
• Exact Mass: 564.27
• IUPAC Name: N-[1-[2-(3,4-dihydroxypiperidin-1-yl)propyl]piperidin-4-yl]-4-[(5-fluoro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide
• SMILES: CC(CN1CCC(NC(=O)c2cc3c(OCc4coc5ccc(F)cc45)cccc3[nH]2)CC1)N1CCC(O)C(O)C1
• InChI: InChI=1S/C31H37FN4O5/c1-19(36-12-9-27(37)28(38)16-36)15-35-10-7-22(8-11-35)33-31(39)26-14-24-25(34-26)3-2-4-29(24)40-17-20-18-41-30-6-5-21(32)13-23(20)30/h2-6,13-14,18-19,22,27-28,34,37-38H,7-12,15-17H2,1H3,(H,33,39)
• InChIKey: QDKNDOLVLHKVIO-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 114.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.66
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3,4-dihydroxypiperidin-1-yl)propyl]piperidin-4-yl]-4-[(5-fluoro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide?

The IUPAC name of N-[1-[2-(3,4-dihydroxypiperidin-1-yl)propyl]piperidin-4-yl]-4-[(5-fluoro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide (CID 66841835) is N-[1-[2-(3,4-dihydroxypiperidin-1-yl)propyl]piperidin-4-yl]-4-[(5-fluoro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide.

What is the SMILES notation for N-[1-[2-(3,4-dihydroxypiperidin-1-yl)propyl]piperidin-4-yl]-4-[(5-fluoro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide?

The canonical SMILES for N-[1-[2-(3,4-dihydroxypiperidin-1-yl)propyl]piperidin-4-yl]-4-[(5-fluoro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide is CC(CN1CCC(NC(=O)c2cc3c(OCc4coc5ccc(F)cc45)cccc3[nH]2)CC1)N1CCC(O)C(O)C1.

What is the InChIKey of N-[1-[2-(3,4-dihydroxypiperidin-1-yl)propyl]piperidin-4-yl]-4-[(5-fluoro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide?

The InChIKey is QDKNDOLVLHKVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN4O5/c1-19(36-12-9-27(37)28(38)16-36)15-35-10-7-22(8-11-35)33-31(39)26-14-24-25(34-26)3-2-4-29(24)40-17-20-18-41-30-6-5-21(32)13-23(20)30/h2-6,13-14,18-19,22,27-28,34,37-38H,7-12,15-17H2,1H3,(H,33,39).

What are the key properties of N-[1-[2-(3,4-dihydroxypiperidin-1-yl)propyl]piperidin-4-yl]-4-[(5-fluoro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide?

N-[1-[2-(3,4-dihydroxypiperidin-1-yl)propyl]piperidin-4-yl]-4-[(5-fluoro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide has a molecular weight of 564.66 g/mol, XLogP of 3.64, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-(3,4-dihydroxypiperidin-1-yl)propyl]piperidin-4-yl]-4-[(5-fluoro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide is sourced from PubChem (CID 66841835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).