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

C32H38F2N4O4 — CID 11215696

IUPAC4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]propyl]piperidin-4-yl]-1H-indole-2-carboxamide
SMILESC[C@H]1CN([C@@H](C)CN2CCC(NC(=O)c3cc4c(OCc5coc6cc(F)cc(F)c56)cccc4[nH]3)CC2)CC[C@@H]1O
InChIInChI=1S/C32H38F2N4O4/c1-19-15-38(11-8-28(19)39)20(2)16-37-9-6-23(7-10-37)35-32(40)27-14-24-26(36-27)4-3-5-29(24)41-17-21-18-42-30-13-22(33)12-25(34)31(21)30/h3-5,12-14,18-20,23,28,36,39H,6-11,15-17H2,1-2H3,(H,35,40)/t19-,20-,28-/m0/s1
InChIKeyPFLPBILMMNUAQX-JVAKCPTJSA-N
MW580.68 g/mol
LogP5.06
Rot. Bonds8

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

4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]propyl]piperidin-4-yl]-1H-indole-2-carboxamide (PubChem CID 11215696) has the molecular formula C32H38F2N4O4 and a molecular weight of 580.68 g/mol. Its IUPAC name is 4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]propyl]piperidin-4-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]propyl]piperidin-4-yl]-1H-indole-2-carboxamide
PubChem CID11215696
Molecular FormulaC32H38F2N4O4
Molecular Weight580.68 g/mol
Exact Mass580.29
IUPAC Name4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]propyl]piperidin-4-yl]-1H-indole-2-carboxamide
SMILESC[C@H]1CN([C@@H](C)CN2CCC(NC(=O)c3cc4c(OCc5coc6cc(F)cc(F)c56)cccc4[nH]3)CC2)CC[C@@H]1O
InChIInChI=1S/C32H38F2N4O4/c1-19-15-38(11-8-28(19)39)20(2)16-37-9-6-23(7-10-37)35-32(40)27-14-24-26(36-27)4-3-5-29(24)41-17-21-18-42-30-13-22(33)12-25(34)31(21)30/h3-5,12-14,18-20,23,28,36,39H,6-11,15-17H2,1-2H3,(H,35,40)/t19-,20-,28-/m0/s1
InChIKeyPFLPBILMMNUAQX-JVAKCPTJSA-N
XLogP5.06
TPSA93.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.68
LogP ≤ 55.06
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-[(2S)-2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]propyl]piperidin-4-yl]-1H-indole-2-carboxamide?
The IUPAC name of 4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]propyl]piperidin-4-yl]-1H-indole-2-carboxamide (CID 11215696) is 4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]propyl]piperidin-4-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]propyl]piperidin-4-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]propyl]piperidin-4-yl]-1H-indole-2-carboxamide is C[C@H]1CN([C@@H](C)CN2CCC(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-[(2S)-2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]propyl]piperidin-4-yl]-1H-indole-2-carboxamide?
The InChIKey is PFLPBILMMNUAQX-JVAKCPTJSA-N. The full InChI is InChI=1S/C32H38F2N4O4/c1-19-15-38(11-8-28(19)39)20(2)16-37-9-6-23(7-10-37)35-32(40)27-14-24-26(36-27)4-3-5-29(24)41-17-21-18-42-30-13-22(33)12-25(34)31(21)30/h3-5,12-14,18-20,23,28,36,39H,6-11,15-17H2,1-2H3,(H,35,40)/t19-,20-,28-/m0/s1.
What are the key properties of 4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]propyl]piperidin-4-yl]-1H-indole-2-carboxamide?
4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]propyl]piperidin-4-yl]-1H-indole-2-carboxamide has a molecular weight of 580.68 g/mol, XLogP of 5.06, 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-[(2S)-2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]propyl]piperidin-4-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 11215696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).