4-[(6-fluoro-1-benzofuran-3-yl)methoxy]-N-[1-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]piperidin-4-yl]-1H-indole-2-carboxamide

C31H37FN4O4 — CID 11398714

IUPAC4-[(6-fluoro-1-benzofuran-3-yl)methoxy]-N-[1-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]piperidin-4-yl]-1H-indole-2-carboxamide
SMILESC[C@H]1CN(CCN2CCC(NC(=O)c3cc4c(OCc5coc6cc(F)ccc56)cccc4[nH]3)CC2)CC[C@@H]1O
InChIInChI=1S/C31H37FN4O4/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)39-18-21-19-40-30-15-22(32)5-6-24(21)30/h2-6,15-16,19-20,23,28,34,37H,7-14,17-18H2,1H3,(H,33,38)/t20-,28-/m0/s1
InChIKeyPLMPOGBACGNLEV-MMTVBGGISA-N
MW548.66 g/mol
LogP4.53
Rot. Bonds8

About 4-[(6-fluoro-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-[(6-fluoro-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 11398714) has the molecular formula C31H37FN4O4 and a molecular weight of 548.66 g/mol. Its IUPAC name is 4-[(6-fluoro-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 Name4-[(6-fluoro-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 CID11398714
Molecular FormulaC31H37FN4O4
Molecular Weight548.66 g/mol
Exact Mass548.28
IUPAC Name4-[(6-fluoro-1-benzofuran-3-yl)methoxy]-N-[1-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]piperidin-4-yl]-1H-indole-2-carboxamide
SMILESC[C@H]1CN(CCN2CCC(NC(=O)c3cc4c(OCc5coc6cc(F)ccc56)cccc4[nH]3)CC2)CC[C@@H]1O
InChIInChI=1S/C31H37FN4O4/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)39-18-21-19-40-30-15-22(32)5-6-24(21)30/h2-6,15-16,19-20,23,28,34,37H,7-14,17-18H2,1H3,(H,33,38)/t20-,28-/m0/s1
InChIKeyPLMPOGBACGNLEV-MMTVBGGISA-N
XLogP4.53
TPSA93.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.66
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[(6-fluoro-1-benzofuran-3-yl)methoxy]-N-[1-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]piperidin-4-yl]-1H-indole-2-carboxamide with MolForge

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CID 122600589
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CID 53299830

Frequently Asked Questions

What is the IUPAC name of 4-[(6-fluoro-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-[(6-fluoro-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 11398714) is 4-[(6-fluoro-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-[(6-fluoro-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-[(6-fluoro-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(OCc5coc6cc(F)ccc56)cccc4[nH]3)CC2)CC[C@@H]1O.
What is the InChIKey of 4-[(6-fluoro-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 PLMPOGBACGNLEV-MMTVBGGISA-N. The full InChI is InChI=1S/C31H37FN4O4/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)39-18-21-19-40-30-15-22(32)5-6-24(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-[(6-fluoro-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-[(6-fluoro-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 548.66 g/mol, XLogP of 4.53, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-fluoro-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 11398714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).