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

C30H34F2N4O4 — CID 11273326

IUPAC4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[1-[2-(4-hydroxypiperidin-1-yl)ethyl]piperidin-4-yl]-1H-indole-2-carboxamide
SMILESO=C(NC1CCN(CCN2CCC(O)CC2)CC1)c1cc2c(OCc3coc4cc(F)cc(F)c34)cccc2[nH]1
InChIInChI=1S/C30H34F2N4O4/c31-20-14-24(32)29-19(18-40-28(29)15-20)17-39-27-3-1-2-25-23(27)16-26(34-25)30(38)33-21-4-8-35(9-5-21)12-13-36-10-6-22(37)7-11-36/h1-3,14-16,18,21-22,34,37H,4-13,17H2,(H,33,38)
InChIKeyVRSFKNRNBGBQSV-UHFFFAOYSA-N
MW552.62 g/mol
LogP4.42
Rot. Bonds8

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

4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[1-[2-(4-hydroxypiperidin-1-yl)ethyl]piperidin-4-yl]-1H-indole-2-carboxamide (PubChem CID 11273326) has the molecular formula C30H34F2N4O4 and a molecular weight of 552.62 g/mol. Its IUPAC name is 4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[1-[2-(4-hydroxypiperidin-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-(4-hydroxypiperidin-1-yl)ethyl]piperidin-4-yl]-1H-indole-2-carboxamide
PubChem CID11273326
Molecular FormulaC30H34F2N4O4
Molecular Weight552.62 g/mol
Exact Mass552.25
IUPAC Name4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[1-[2-(4-hydroxypiperidin-1-yl)ethyl]piperidin-4-yl]-1H-indole-2-carboxamide
SMILESO=C(NC1CCN(CCN2CCC(O)CC2)CC1)c1cc2c(OCc3coc4cc(F)cc(F)c34)cccc2[nH]1
InChIInChI=1S/C30H34F2N4O4/c31-20-14-24(32)29-19(18-40-28(29)15-20)17-39-27-3-1-2-25-23(27)16-26(34-25)30(38)33-21-4-8-35(9-5-21)12-13-36-10-6-22(37)7-11-36/h1-3,14-16,18,21-22,34,37H,4-13,17H2,(H,33,38)
InChIKeyVRSFKNRNBGBQSV-UHFFFAOYSA-N
XLogP4.42
TPSA93.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.62
LogP ≤ 54.42
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-(4-hydroxypiperidin-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-(4-hydroxypiperidin-1-yl)ethyl]piperidin-4-yl]-1H-indole-2-carboxamide (CID 11273326) is 4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[1-[2-(4-hydroxypiperidin-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-(4-hydroxypiperidin-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-(4-hydroxypiperidin-1-yl)ethyl]piperidin-4-yl]-1H-indole-2-carboxamide is O=C(NC1CCN(CCN2CCC(O)CC2)CC1)c1cc2c(OCc3coc4cc(F)cc(F)c34)cccc2[nH]1.
What is the InChIKey of 4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[1-[2-(4-hydroxypiperidin-1-yl)ethyl]piperidin-4-yl]-1H-indole-2-carboxamide?
The InChIKey is VRSFKNRNBGBQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N4O4/c31-20-14-24(32)29-19(18-40-28(29)15-20)17-39-27-3-1-2-25-23(27)16-26(34-25)30(38)33-21-4-8-35(9-5-21)12-13-36-10-6-22(37)7-11-36/h1-3,14-16,18,21-22,34,37H,4-13,17H2,(H,33,38).
What are the key properties of 4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[1-[2-(4-hydroxypiperidin-1-yl)ethyl]piperidin-4-yl]-1H-indole-2-carboxamide?
4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[1-[2-(4-hydroxypiperidin-1-yl)ethyl]piperidin-4-yl]-1H-indole-2-carboxamide has a molecular weight of 552.62 g/mol, XLogP of 4.42, 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-(4-hydroxypiperidin-1-yl)ethyl]piperidin-4-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 11273326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).