4-[(5-chloro-1-benzofuran-3-yl)methoxy]-N-[1-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]piperidin-4-yl]-1H-indole-2-carboxamide

C31H37ClN4O4 — CID 11157314

About 4-[(5-chloro-1-benzofuran-3-yl)methoxy]-N-[1-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]piperidin-4-yl]-1H-indole-2-carboxamide

4-[(5-chloro-1-benzofuran-3-yl)methoxy]-N-[1-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]piperidin-4-yl]-1H-indole-2-carboxamide (PubChem CID 11157314) has the molecular formula C31H37ClN4O4 and a molecular weight of 565.11 g/mol. Its IUPAC name is 4-[(5-chloro-1-benzofuran-3-yl)methoxy]-N-[1-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]piperidin-4-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(5-chloro-1-benzofuran-3-yl)methoxy]-N-[1-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]piperidin-4-yl]-1H-indole-2-carboxamide
• PubChem CID: 11157314
• Molecular Formula: C31H37ClN4O4
• Molecular Weight: 565.11 g/mol
• Exact Mass: 564.25
• IUPAC Name: 4-[(5-chloro-1-benzofuran-3-yl)methoxy]-N-[1-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]piperidin-4-yl]-1H-indole-2-carboxamide
• SMILES: C[C@H]1CN(CCN2CCC(NC(=O)c3cc4c(OCc5coc6ccc(Cl)cc56)cccc4[nH]3)CC2)CC[C@@H]1O
• InChI: InChI=1S/C31H37ClN4O4/c1-20-17-36(12-9-28(20)37)14-13-35-10-7-23(8-11-35)33-31(38)27-16-25-26(34-27)3-2-4-29(25)39-18-21-19-40-30-6-5-22(32)15-24(21)30/h2-6,15-16,19-20,23,28,34,37H,7-14,17-18H2,1H3,(H,33,38)/t20-,28-/m0/s1
• InChIKey: NKVIVQHWXWSMRN-MMTVBGGISA-N
• XLogP: 5.04
• TPSA: 93.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.11
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-1-benzofuran-3-yl)methoxy]-N-[1-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]piperidin-4-yl]-1H-indole-2-carboxamide?

The IUPAC name of 4-[(5-chloro-1-benzofuran-3-yl)methoxy]-N-[1-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]piperidin-4-yl]-1H-indole-2-carboxamide (CID 11157314) is 4-[(5-chloro-1-benzofuran-3-yl)methoxy]-N-[1-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]piperidin-4-yl]-1H-indole-2-carboxamide.

What is the SMILES notation for 4-[(5-chloro-1-benzofuran-3-yl)methoxy]-N-[1-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]piperidin-4-yl]-1H-indole-2-carboxamide?

The canonical SMILES for 4-[(5-chloro-1-benzofuran-3-yl)methoxy]-N-[1-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]piperidin-4-yl]-1H-indole-2-carboxamide is C[C@H]1CN(CCN2CCC(NC(=O)c3cc4c(OCc5coc6ccc(Cl)cc56)cccc4[nH]3)CC2)CC[C@@H]1O.

What is the InChIKey of 4-[(5-chloro-1-benzofuran-3-yl)methoxy]-N-[1-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]piperidin-4-yl]-1H-indole-2-carboxamide?

The InChIKey is NKVIVQHWXWSMRN-MMTVBGGISA-N. The full InChI is InChI=1S/C31H37ClN4O4/c1-20-17-36(12-9-28(20)37)14-13-35-10-7-23(8-11-35)33-31(38)27-16-25-26(34-27)3-2-4-29(25)39-18-21-19-40-30-6-5-22(32)15-24(21)30/h2-6,15-16,19-20,23,28,34,37H,7-14,17-18H2,1H3,(H,33,38)/t20-,28-/m0/s1.

What are the key properties of 4-[(5-chloro-1-benzofuran-3-yl)methoxy]-N-[1-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]piperidin-4-yl]-1H-indole-2-carboxamide?

4-[(5-chloro-1-benzofuran-3-yl)methoxy]-N-[1-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]piperidin-4-yl]-1H-indole-2-carboxamide has a molecular weight of 565.11 g/mol, XLogP of 5.04, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-chloro-1-benzofuran-3-yl)methoxy]-N-[1-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]piperidin-4-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 11157314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).