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

C31H36F2N4O4 — CID 11215585

IUPAC4-[(4,6-difluoro-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)cc(F)c56)cccc4[nH]3)CC2)CC[C@@H]1O
InChIInChI=1S/C31H36F2N4O4/c1-19-16-37(10-7-27(19)38)12-11-36-8-5-22(6-9-36)34-31(39)26-15-23-25(35-26)3-2-4-28(23)40-17-20-18-41-29-14-21(32)13-24(33)30(20)29/h2-4,13-15,18-19,22,27,35,38H,5-12,16-17H2,1H3,(H,34,39)/t19-,27-/m0/s1
InChIKeyPVMJSZHFGYLJEC-PPHZAIPVSA-N
MW566.65 g/mol
LogP4.67
Rot. Bonds8

About 4-[(4,6-difluoro-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-[(4,6-difluoro-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 11215585) 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-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]piperidin-4-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name4-[(4,6-difluoro-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 CID11215585
Molecular FormulaC31H36F2N4O4
Molecular Weight566.65 g/mol
Exact Mass566.27
IUPAC Name4-[(4,6-difluoro-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)cc(F)c56)cccc4[nH]3)CC2)CC[C@@H]1O
InChIInChI=1S/C31H36F2N4O4/c1-19-16-37(10-7-27(19)38)12-11-36-8-5-22(6-9-36)34-31(39)26-15-23-25(35-26)3-2-4-28(23)40-17-20-18-41-29-14-21(32)13-24(33)30(20)29/h2-4,13-15,18-19,22,27,35,38H,5-12,16-17H2,1H3,(H,34,39)/t19-,27-/m0/s1
InChIKeyPVMJSZHFGYLJEC-PPHZAIPVSA-N
XLogP4.67
TPSA93.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.65
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-difluoro-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-[(4,6-difluoro-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 11215585) is 4-[(4,6-difluoro-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-[(4,6-difluoro-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-[(4,6-difluoro-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)cc(F)c56)cccc4[nH]3)CC2)CC[C@@H]1O.
What is the InChIKey of 4-[(4,6-difluoro-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 PVMJSZHFGYLJEC-PPHZAIPVSA-N. The full InChI is InChI=1S/C31H36F2N4O4/c1-19-16-37(10-7-27(19)38)12-11-36-8-5-22(6-9-36)34-31(39)26-15-23-25(35-26)3-2-4-28(23)40-17-20-18-41-29-14-21(32)13-24(33)30(20)29/h2-4,13-15,18-19,22,27,35,38H,5-12,16-17H2,1H3,(H,34,39)/t19-,27-/m0/s1.
What are the key properties of 4-[(4,6-difluoro-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-[(4,6-difluoro-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 566.65 g/mol, XLogP of 4.67, 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-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]piperidin-4-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 11215585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).