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

C32H37F2N3O4 — CID 143739251

IUPAC4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[4-hydroxy-4-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide
SMILESC[C@@H]1CCCN(CCC2(O)CCC(NC(=O)c3cc4c(OCc5coc6cc(F)cc(F)c56)cccc4[nH]3)CC2)C1
InChIInChI=1S/C32H37F2N3O4/c1-20-4-3-12-37(17-20)13-11-32(39)9-7-23(8-10-32)35-31(38)27-16-24-26(36-27)5-2-6-28(24)40-18-21-19-41-29-15-22(33)14-25(34)30(21)29/h2,5-6,14-16,19-20,23,36,39H,3-4,7-13,17-18H2,1H3,(H,35,38)/t20-,23?,32?/m1/s1
InChIKeyVXFQUYWZIDNBOJ-BDWZRFBCSA-N
MW565.66 g/mol
LogP6.30
Rot. Bonds8

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

4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[4-hydroxy-4-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide (PubChem CID 143739251) has the molecular formula C32H37F2N3O4 and a molecular weight of 565.66 g/mol. Its IUPAC name is 4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[4-hydroxy-4-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[4-hydroxy-4-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide
PubChem CID143739251
Molecular FormulaC32H37F2N3O4
Molecular Weight565.66 g/mol
Exact Mass565.28
IUPAC Name4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[4-hydroxy-4-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide
SMILESC[C@@H]1CCCN(CCC2(O)CCC(NC(=O)c3cc4c(OCc5coc6cc(F)cc(F)c56)cccc4[nH]3)CC2)C1
InChIInChI=1S/C32H37F2N3O4/c1-20-4-3-12-37(17-20)13-11-32(39)9-7-23(8-10-32)35-31(38)27-16-24-26(36-27)5-2-6-28(24)40-18-21-19-41-29-15-22(33)14-25(34)30(21)29/h2,5-6,14-16,19-20,23,36,39H,3-4,7-13,17-18H2,1H3,(H,35,38)/t20-,23?,32?/m1/s1
InChIKeyVXFQUYWZIDNBOJ-BDWZRFBCSA-N
XLogP6.30
TPSA90.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.66
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[4-hydroxy-4-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide?
The IUPAC name of 4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[4-hydroxy-4-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide (CID 143739251) is 4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[4-hydroxy-4-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[4-hydroxy-4-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide?
The canonical SMILES for 4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[4-hydroxy-4-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide is C[C@@H]1CCCN(CCC2(O)CCC(NC(=O)c3cc4c(OCc5coc6cc(F)cc(F)c56)cccc4[nH]3)CC2)C1.
What is the InChIKey of 4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[4-hydroxy-4-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide?
The InChIKey is VXFQUYWZIDNBOJ-BDWZRFBCSA-N. The full InChI is InChI=1S/C32H37F2N3O4/c1-20-4-3-12-37(17-20)13-11-32(39)9-7-23(8-10-32)35-31(38)27-16-24-26(36-27)5-2-6-28(24)40-18-21-19-41-29-15-22(33)14-25(34)30(21)29/h2,5-6,14-16,19-20,23,36,39H,3-4,7-13,17-18H2,1H3,(H,35,38)/t20-,23?,32?/m1/s1.
What are the key properties of 4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[4-hydroxy-4-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide?
4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[4-hydroxy-4-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide has a molecular weight of 565.66 g/mol, XLogP of 6.30, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[4-hydroxy-4-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 143739251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).