4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide

C31H36F2N4O4 — CID 11227228

About 4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide

4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide (PubChem CID 11227228) has the molecular formula C31H36F2N4O4 and a molecular weight of 566.65 g/mol. Its IUPAC name is 4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide
• PubChem CID: 11227228
• Molecular Formula: C31H36F2N4O4
• Molecular Weight: 566.65 g/mol
• Exact Mass: 566.27
• IUPAC Name: 4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide
• SMILES: C[C@@H](CN1CCC(NC(=O)c2cc3c(OCc4coc5cc(F)cc(F)c45)cccc3[nH]2)CC1)N1CCC(O)CC1
• InChI: InChI=1S/C31H36F2N4O4/c1-19(37-11-7-23(38)8-12-37)16-36-9-5-22(6-10-36)34-31(39)27-15-24-26(35-27)3-2-4-28(24)40-17-20-18-41-29-14-21(32)13-25(33)30(20)29/h2-4,13-15,18-19,22-23,35,38H,5-12,16-17H2,1H3,(H,34,39)/t19-/m0/s1
• InChIKey: VDGFICSKLUIXFB-IBGZPJMESA-N
• XLogP: 4.81
• TPSA: 93.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.65
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide?

The IUPAC name of 4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide (CID 11227228) is 4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide.

What is the SMILES notation for 4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide?

The canonical SMILES for 4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide is C[C@@H](CN1CCC(NC(=O)c2cc3c(OCc4coc5cc(F)cc(F)c45)cccc3[nH]2)CC1)N1CCC(O)CC1.

What is the InChIKey of 4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide?

The InChIKey is VDGFICSKLUIXFB-IBGZPJMESA-N. The full InChI is InChI=1S/C31H36F2N4O4/c1-19(37-11-7-23(38)8-12-37)16-36-9-5-22(6-10-36)34-31(39)27-15-24-26(35-27)3-2-4-28(24)40-17-20-18-41-29-14-21(32)13-25(33)30(20)29/h2-4,13-15,18-19,22-23,35,38H,5-12,16-17H2,1H3,(H,34,39)/t19-/m0/s1.

What are the key properties of 4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide?

4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide has a molecular weight of 566.65 g/mol, XLogP of 4.81, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 11227228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).