2-(4-fluorophenyl)-5-[2-[2-(1H-indol-3-yl)ethoxy]-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide

C37H34FN3O4 — CID 59275322

IUPAC2-(4-fluorophenyl)-5-[2-[2-(1H-indol-3-yl)ethoxy]-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NCC(C)C)ccc3OCCc3c[nH]c4ccccc34)cc12
InChIInChI=1S/C37H34FN3O4/c1-22(2)20-41-36(42)25-11-14-32(44-17-16-26-21-40-31-7-5-4-6-28(26)31)29(19-25)24-10-15-33-30(18-24)34(37(43)39-3)35(45-33)23-8-12-27(38)13-9-23/h4-15,18-19,21-22,40H,16-17,20H2,1-3H3,(H,39,43)(H,41,42)
InChIKeyFKTOAMOIIABVGT-UHFFFAOYSA-N
MW603.69 g/mol
LogP7.75
Rot. Bonds10

About 2-(4-fluorophenyl)-5-[2-[2-(1H-indol-3-yl)ethoxy]-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-5-[2-[2-(1H-indol-3-yl)ethoxy]-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 59275322) has the molecular formula C37H34FN3O4 and a molecular weight of 603.69 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[2-[2-(1H-indol-3-yl)ethoxy]-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[2-[2-(1H-indol-3-yl)ethoxy]-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide
PubChem CID59275322
Molecular FormulaC37H34FN3O4
Molecular Weight603.69 g/mol
Exact Mass603.25
IUPAC Name2-(4-fluorophenyl)-5-[2-[2-(1H-indol-3-yl)ethoxy]-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NCC(C)C)ccc3OCCc3c[nH]c4ccccc34)cc12
InChIInChI=1S/C37H34FN3O4/c1-22(2)20-41-36(42)25-11-14-32(44-17-16-26-21-40-31-7-5-4-6-28(26)31)29(19-25)24-10-15-33-30(18-24)34(37(43)39-3)35(45-33)23-8-12-27(38)13-9-23/h4-15,18-19,21-22,40H,16-17,20H2,1-3H3,(H,39,43)(H,41,42)
InChIKeyFKTOAMOIIABVGT-UHFFFAOYSA-N
XLogP7.75
TPSA96.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.69
LogP ≤ 57.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[2-[2-(1H-indol-3-yl)ethoxy]-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-5-[2-[2-(1H-indol-3-yl)ethoxy]-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide (CID 59275322) is 2-(4-fluorophenyl)-5-[2-[2-(1H-indol-3-yl)ethoxy]-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[2-[2-(1H-indol-3-yl)ethoxy]-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-5-[2-[2-(1H-indol-3-yl)ethoxy]-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NCC(C)C)ccc3OCCc3c[nH]c4ccccc34)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-5-[2-[2-(1H-indol-3-yl)ethoxy]-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is FKTOAMOIIABVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34FN3O4/c1-22(2)20-41-36(42)25-11-14-32(44-17-16-26-21-40-31-7-5-4-6-28(26)31)29(19-25)24-10-15-33-30(18-24)34(37(43)39-3)35(45-33)23-8-12-27(38)13-9-23/h4-15,18-19,21-22,40H,16-17,20H2,1-3H3,(H,39,43)(H,41,42).
What are the key properties of 2-(4-fluorophenyl)-5-[2-[2-(1H-indol-3-yl)ethoxy]-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-5-[2-[2-(1H-indol-3-yl)ethoxy]-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 603.69 g/mol, XLogP of 7.75, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[2-[2-(1H-indol-3-yl)ethoxy]-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 59275322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).