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

C32H38FN3O5 — CID 25005164

IUPAC4-[(6-fluoro-1-benzofuran-3-yl)methoxy]-N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide
SMILESC[C@H]1CN(CCC2(O)CCC(NC(=O)c3cc4c(OCc5coc6cc(F)ccc56)cccc4[nH]3)CC2)CC[C@@H]1O
InChIInChI=1S/C32H38FN3O5/c1-20-17-36(13-9-28(20)37)14-12-32(39)10-7-23(8-11-32)34-31(38)27-16-25-26(35-27)3-2-4-29(25)40-18-21-19-41-30-15-22(33)5-6-24(21)30/h2-6,15-16,19-20,23,28,35,37,39H,7-14,17-18H2,1H3,(H,34,38)/t20-,23?,28-,32?/m0/s1
InChIKeyOKHBPOVPUINSRV-WHHZZYQQSA-N
MW563.67 g/mol
LogP5.13
Rot. Bonds8

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

4-[(6-fluoro-1-benzofuran-3-yl)methoxy]-N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide (PubChem CID 25005164) has the molecular formula C32H38FN3O5 and a molecular weight of 563.67 g/mol. Its IUPAC name is 4-[(6-fluoro-1-benzofuran-3-yl)methoxy]-N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name4-[(6-fluoro-1-benzofuran-3-yl)methoxy]-N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide
PubChem CID25005164
Molecular FormulaC32H38FN3O5
Molecular Weight563.67 g/mol
Exact Mass563.28
IUPAC Name4-[(6-fluoro-1-benzofuran-3-yl)methoxy]-N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide
SMILESC[C@H]1CN(CCC2(O)CCC(NC(=O)c3cc4c(OCc5coc6cc(F)ccc56)cccc4[nH]3)CC2)CC[C@@H]1O
InChIInChI=1S/C32H38FN3O5/c1-20-17-36(13-9-28(20)37)14-12-32(39)10-7-23(8-11-32)34-31(38)27-16-25-26(35-27)3-2-4-29(25)40-18-21-19-41-30-15-22(33)5-6-24(21)30/h2-6,15-16,19-20,23,28,35,37,39H,7-14,17-18H2,1H3,(H,34,38)/t20-,23?,28-,32?/m0/s1
InChIKeyOKHBPOVPUINSRV-WHHZZYQQSA-N
XLogP5.13
TPSA110.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.67
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-fluoro-1-benzofuran-3-yl)methoxy]-N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide?
The IUPAC name of 4-[(6-fluoro-1-benzofuran-3-yl)methoxy]-N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide (CID 25005164) is 4-[(6-fluoro-1-benzofuran-3-yl)methoxy]-N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 4-[(6-fluoro-1-benzofuran-3-yl)methoxy]-N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide?
The canonical SMILES for 4-[(6-fluoro-1-benzofuran-3-yl)methoxy]-N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide is C[C@H]1CN(CCC2(O)CCC(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-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide?
The InChIKey is OKHBPOVPUINSRV-WHHZZYQQSA-N. The full InChI is InChI=1S/C32H38FN3O5/c1-20-17-36(13-9-28(20)37)14-12-32(39)10-7-23(8-11-32)34-31(38)27-16-25-26(35-27)3-2-4-29(25)40-18-21-19-41-30-15-22(33)5-6-24(21)30/h2-6,15-16,19-20,23,28,35,37,39H,7-14,17-18H2,1H3,(H,34,38)/t20-,23?,28-,32?/m0/s1.
What are the key properties of 4-[(6-fluoro-1-benzofuran-3-yl)methoxy]-N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide?
4-[(6-fluoro-1-benzofuran-3-yl)methoxy]-N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide has a molecular weight of 563.67 g/mol, XLogP of 5.13, 8 rotatable bonds, 4 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-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 25005164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).