2-(1-benzofuran-3-yl)-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

C29H26ClNO3 — CID 164582965

IUPAC2-(1-benzofuran-3-yl)-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
SMILESO=C(O)C1(Nc2cccc(Cl)c2)CCC2(CC1)c1ccccc1CC2c1coc2ccccc12
InChIInChI=1S/C29H26ClNO3/c30-20-7-5-8-21(17-20)31-29(27(32)33)14-12-28(13-15-29)24-10-3-1-6-19(24)16-25(28)23-18-34-26-11-4-2-9-22(23)26/h1-11,17-18,25,31H,12-16H2,(H,32,33)
InChIKeyYRROLABWXHFLFY-UHFFFAOYSA-N
MW471.98 g/mol
LogP7.17
Rot. Bonds4

About 2-(1-benzofuran-3-yl)-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

2-(1-benzofuran-3-yl)-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 164582965) has the molecular formula C29H26ClNO3 and a molecular weight of 471.98 g/mol. Its IUPAC name is 2-(1-benzofuran-3-yl)-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

Compound Name2-(1-benzofuran-3-yl)-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
PubChem CID164582965
Molecular FormulaC29H26ClNO3
Molecular Weight471.98 g/mol
Exact Mass471.16
IUPAC Name2-(1-benzofuran-3-yl)-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
SMILESO=C(O)C1(Nc2cccc(Cl)c2)CCC2(CC1)c1ccccc1CC2c1coc2ccccc12
InChIInChI=1S/C29H26ClNO3/c30-20-7-5-8-21(17-20)31-29(27(32)33)14-12-28(13-15-29)24-10-3-1-6-19(24)16-25(28)23-18-34-26-11-4-2-9-22(23)26/h1-11,17-18,25,31H,12-16H2,(H,32,33)
InChIKeyYRROLABWXHFLFY-UHFFFAOYSA-N
XLogP7.17
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.98
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(1-benzofuran-3-yl)-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1'-(3-chloroanilino)-2-(4-chlorophenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 164582838
(2S)-1'-(3-chloroanilino)-2-(4-methoxy-2-methylphenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 171918332
(2S)-1'-(3-chloroanilino)-2-(4-methoxyphenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 164582899
(2S)-1'-(3-chloroanilino)-2-(4-methoxy-3-methylphenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 171918329
(2R)-1'-(3-chloroanilino)-2-[methyl(2-phenylethyl)carbamoyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 171918387
1'-(3-chloroanilino)-2-[(2R)-2-phenyl-3-pyridin-4-yloxypropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 169274579
1'-(3-chloroanilino)-2-[3-(4-fluorophenoxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 164582176
(2S)-1'-(3-chloroanilino)-2-[(2R)-2-phenyl-3-pyridin-3-yloxypropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 171918441
(2S)-1'-(3-chloroanilino)-2-[3-[(3-cyclopropyl-4-pyridinyl)oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 171918393
4-(3-chloroanilino)oxane-4-carboxylic acid
CID 60990859
(2R)-1'-(3-chloroanilino)-2-[3-[(5-methyl-1H-indol-4-yl)oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 164582862
methyl (2S)-1'-(3-chloroanilino)-2-[(2R)-3-hydroxy-2-phenylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate
CID 175770141

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-3-yl)-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?
The IUPAC name of 2-(1-benzofuran-3-yl)-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (CID 164582965) is 2-(1-benzofuran-3-yl)-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.
What is the SMILES notation for 2-(1-benzofuran-3-yl)-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?
The canonical SMILES for 2-(1-benzofuran-3-yl)-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is O=C(O)C1(Nc2cccc(Cl)c2)CCC2(CC1)c1ccccc1CC2c1coc2ccccc12.
What is the InChIKey of 2-(1-benzofuran-3-yl)-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?
The InChIKey is YRROLABWXHFLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClNO3/c30-20-7-5-8-21(17-20)31-29(27(32)33)14-12-28(13-15-29)24-10-3-1-6-19(24)16-25(28)23-18-34-26-11-4-2-9-22(23)26/h1-11,17-18,25,31H,12-16H2,(H,32,33).
What are the key properties of 2-(1-benzofuran-3-yl)-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?
2-(1-benzofuran-3-yl)-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 471.98 g/mol, XLogP of 7.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-3-yl)-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 164582965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).