4-[(4-fluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-methyl-5-piperidin-1-ylpentyl]piperidin-4-yl]-1H-indole-2-carboxamide

C34H43FN4O3 — CID 70947640

IUPAC4-[(4-fluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-methyl-5-piperidin-1-ylpentyl]piperidin-4-yl]-1H-indole-2-carboxamide
SMILESC[C@@H](CCCN1CCCCC1)CN1CCC(NC(=O)c2cc3c(OCc4coc5cccc(F)c45)cccc3[nH]2)CC1
InChIInChI=1S/C34H43FN4O3/c1-24(8-7-17-38-15-3-2-4-16-38)21-39-18-13-26(14-19-39)36-34(40)30-20-27-29(37-30)10-6-11-31(27)41-22-25-23-42-32-12-5-9-28(35)33(25)32/h5-6,9-12,20,23-24,26,37H,2-4,7-8,13-19,21-22H2,1H3,(H,36,40)/t24-/m0/s1
InChIKeyJJZBHVVOCBJIOW-DEOSSOPVSA-N
MW574.74 g/mol
LogP6.73
Rot. Bonds11

About 4-[(4-fluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-methyl-5-piperidin-1-ylpentyl]piperidin-4-yl]-1H-indole-2-carboxamide

4-[(4-fluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-methyl-5-piperidin-1-ylpentyl]piperidin-4-yl]-1H-indole-2-carboxamide (PubChem CID 70947640) has the molecular formula C34H43FN4O3 and a molecular weight of 574.74 g/mol. Its IUPAC name is 4-[(4-fluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-methyl-5-piperidin-1-ylpentyl]piperidin-4-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name4-[(4-fluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-methyl-5-piperidin-1-ylpentyl]piperidin-4-yl]-1H-indole-2-carboxamide
PubChem CID70947640
Molecular FormulaC34H43FN4O3
Molecular Weight574.74 g/mol
Exact Mass574.33
IUPAC Name4-[(4-fluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-methyl-5-piperidin-1-ylpentyl]piperidin-4-yl]-1H-indole-2-carboxamide
SMILESC[C@@H](CCCN1CCCCC1)CN1CCC(NC(=O)c2cc3c(OCc4coc5cccc(F)c45)cccc3[nH]2)CC1
InChIInChI=1S/C34H43FN4O3/c1-24(8-7-17-38-15-3-2-4-16-38)21-39-18-13-26(14-19-39)36-34(40)30-20-27-29(37-30)10-6-11-31(27)41-22-25-23-42-32-12-5-9-28(35)33(25)32/h5-6,9-12,20,23-24,26,37H,2-4,7-8,13-19,21-22H2,1H3,(H,36,40)/t24-/m0/s1
InChIKeyJJZBHVVOCBJIOW-DEOSSOPVSA-N
XLogP6.73
TPSA73.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.74
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-methyl-5-piperidin-1-ylpentyl]piperidin-4-yl]-1H-indole-2-carboxamide?
The IUPAC name of 4-[(4-fluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-methyl-5-piperidin-1-ylpentyl]piperidin-4-yl]-1H-indole-2-carboxamide (CID 70947640) is 4-[(4-fluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-methyl-5-piperidin-1-ylpentyl]piperidin-4-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 4-[(4-fluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-methyl-5-piperidin-1-ylpentyl]piperidin-4-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 4-[(4-fluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-methyl-5-piperidin-1-ylpentyl]piperidin-4-yl]-1H-indole-2-carboxamide is C[C@@H](CCCN1CCCCC1)CN1CCC(NC(=O)c2cc3c(OCc4coc5cccc(F)c45)cccc3[nH]2)CC1.
What is the InChIKey of 4-[(4-fluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-methyl-5-piperidin-1-ylpentyl]piperidin-4-yl]-1H-indole-2-carboxamide?
The InChIKey is JJZBHVVOCBJIOW-DEOSSOPVSA-N. The full InChI is InChI=1S/C34H43FN4O3/c1-24(8-7-17-38-15-3-2-4-16-38)21-39-18-13-26(14-19-39)36-34(40)30-20-27-29(37-30)10-6-11-31(27)41-22-25-23-42-32-12-5-9-28(35)33(25)32/h5-6,9-12,20,23-24,26,37H,2-4,7-8,13-19,21-22H2,1H3,(H,36,40)/t24-/m0/s1.
What are the key properties of 4-[(4-fluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-methyl-5-piperidin-1-ylpentyl]piperidin-4-yl]-1H-indole-2-carboxamide?
4-[(4-fluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-methyl-5-piperidin-1-ylpentyl]piperidin-4-yl]-1H-indole-2-carboxamide has a molecular weight of 574.74 g/mol, XLogP of 6.73, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-methyl-5-piperidin-1-ylpentyl]piperidin-4-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 70947640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).