5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-2-(1H-indol-6-yl)-N-(2-methylpropyl)benzamide

C36H31FN2O3 — CID 58472601

IUPAC5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-2-(1H-indol-6-yl)-N-(2-methylpropyl)benzamide
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(-c4ccc5cc[nH]c5c4)c(C(=O)NCC(C)C)c3)cc12
InChIInChI=1S/C36H31FN2O3/c1-4-32(40)34-30-18-25(10-14-33(30)42-35(34)23-7-11-27(37)12-8-23)24-9-13-28(29(17-24)36(41)39-20-21(2)3)26-6-5-22-15-16-38-31(22)19-26/h5-19,21,38H,4,20H2,1-3H3,(H,39,41)
InChIKeyUQVPYSNQHWTKEO-UHFFFAOYSA-N
MW558.65 g/mol
LogP9.03
Rot. Bonds8

About 5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-2-(1H-indol-6-yl)-N-(2-methylpropyl)benzamide

5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-2-(1H-indol-6-yl)-N-(2-methylpropyl)benzamide (PubChem CID 58472601) has the molecular formula C36H31FN2O3 and a molecular weight of 558.65 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-2-(1H-indol-6-yl)-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-2-(1H-indol-6-yl)-N-(2-methylpropyl)benzamide
PubChem CID58472601
Molecular FormulaC36H31FN2O3
Molecular Weight558.65 g/mol
Exact Mass558.23
IUPAC Name5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-2-(1H-indol-6-yl)-N-(2-methylpropyl)benzamide
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(-c4ccc5cc[nH]c5c4)c(C(=O)NCC(C)C)c3)cc12
InChIInChI=1S/C36H31FN2O3/c1-4-32(40)34-30-18-25(10-14-33(30)42-35(34)23-7-11-27(37)12-8-23)24-9-13-28(29(17-24)36(41)39-20-21(2)3)26-6-5-22-15-16-38-31(22)19-26/h5-19,21,38H,4,20H2,1-3H3,(H,39,41)
InChIKeyUQVPYSNQHWTKEO-UHFFFAOYSA-N
XLogP9.03
TPSA75.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.65
LogP ≤ 59.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-2-(1H-indol-6-yl)-N-(2-methylpropyl)benzamide?
The IUPAC name of 5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-2-(1H-indol-6-yl)-N-(2-methylpropyl)benzamide (CID 58472601) is 5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-2-(1H-indol-6-yl)-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-2-(1H-indol-6-yl)-N-(2-methylpropyl)benzamide?
The canonical SMILES for 5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-2-(1H-indol-6-yl)-N-(2-methylpropyl)benzamide is CCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(-c4ccc5cc[nH]c5c4)c(C(=O)NCC(C)C)c3)cc12.
What is the InChIKey of 5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-2-(1H-indol-6-yl)-N-(2-methylpropyl)benzamide?
The InChIKey is UQVPYSNQHWTKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31FN2O3/c1-4-32(40)34-30-18-25(10-14-33(30)42-35(34)23-7-11-27(37)12-8-23)24-9-13-28(29(17-24)36(41)39-20-21(2)3)26-6-5-22-15-16-38-31(22)19-26/h5-19,21,38H,4,20H2,1-3H3,(H,39,41).
What are the key properties of 5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-2-(1H-indol-6-yl)-N-(2-methylpropyl)benzamide?
5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-2-(1H-indol-6-yl)-N-(2-methylpropyl)benzamide has a molecular weight of 558.65 g/mol, XLogP of 9.03, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-2-(1H-indol-6-yl)-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 58472601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).