3-[5-chloro-3-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3-methyl-2-oxoindol-1-yl]benzoic acid

C26H22ClNO4 — CID 130230917

IUPAC3-[5-chloro-3-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3-methyl-2-oxoindol-1-yl]benzoic acid
SMILESCC1(C)Cc2cc(C3(C)C(=O)N(c4cccc(C(=O)O)c4)c4ccc(Cl)cc43)ccc2O1
InChIInChI=1S/C26H22ClNO4/c1-25(2)14-16-11-17(7-10-22(16)32-25)26(3)20-13-18(27)8-9-21(20)28(24(26)31)19-6-4-5-15(12-19)23(29)30/h4-13H,14H2,1-3H3,(H,29,30)
InChIKeyRHVCNTJSLXUGKZ-UHFFFAOYSA-N
MW447.92 g/mol
LogP5.74
Rot. Bonds3

About 3-[5-chloro-3-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3-methyl-2-oxoindol-1-yl]benzoic acid

3-[5-chloro-3-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3-methyl-2-oxoindol-1-yl]benzoic acid (PubChem CID 130230917) has the molecular formula C26H22ClNO4 and a molecular weight of 447.92 g/mol. Its IUPAC name is 3-[5-chloro-3-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3-methyl-2-oxoindol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-chloro-3-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3-methyl-2-oxoindol-1-yl]benzoic acid
PubChem CID130230917
Molecular FormulaC26H22ClNO4
Molecular Weight447.92 g/mol
Exact Mass447.12
IUPAC Name3-[5-chloro-3-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3-methyl-2-oxoindol-1-yl]benzoic acid
SMILESCC1(C)Cc2cc(C3(C)C(=O)N(c4cccc(C(=O)O)c4)c4ccc(Cl)cc43)ccc2O1
InChIInChI=1S/C26H22ClNO4/c1-25(2)14-16-11-17(7-10-22(16)32-25)26(3)20-13-18(27)8-9-21(20)28(24(26)31)19-6-4-5-15(12-19)23(29)30/h4-13H,14H2,1-3H3,(H,29,30)
InChIKeyRHVCNTJSLXUGKZ-UHFFFAOYSA-N
XLogP5.74
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.92
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[5-chloro-3-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3-methyl-2-oxoindol-1-yl]benzoic 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

3-[5-cyclopropyl-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]benzoic acid
CID 130231428
2-[3-[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]phenyl]propanoic acid
CID 130231124
3-[3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxo-5-(trifluoromethoxy)indol-1-yl]benzoic acid
CID 130245867
3-[5-chloro-3-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-2-oxoindol-1-yl]benzoic acid
CID 137417769
2-[4-[5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]phenyl]acetic acid
CID 130227613
5-[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]-2-(2-methylpropoxy)benzoic acid
CID 130231091
4-chloro-2-[[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]methyl]benzoic acid
CID 130231128
5-[[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]methyl]-2-methylbenzoic acid
CID 130231068
(3S)-5-chloro-1-(3-chloro-5-methylphenyl)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methylindol-2-one;(3S)-5-chloro-1-[(5-chloro-2-methylphenyl)methyl]-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methylindol-2-one;(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-[(2,6-dimethylphenyl)methyl]-3-methylindol-2-one;5-[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]-2-(2-methylpropoxy)benzoic acid;2-[2-[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]phenyl]acetic acid
CID 158555615
3-[5-chloro-2-hydroxy-3-methyl-3-(4-propan-2-yloxyphenyl)-2H-indol-1-yl]benzoic acid
CID 174209444
2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carboxylic acid
CID 175662582
6-chloro-2,2-dimethyl-3H-1-benzofuran
CID 13333889

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-3-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3-methyl-2-oxoindol-1-yl]benzoic acid?
The IUPAC name of 3-[5-chloro-3-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3-methyl-2-oxoindol-1-yl]benzoic acid (CID 130230917) is 3-[5-chloro-3-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3-methyl-2-oxoindol-1-yl]benzoic acid.
What is the SMILES notation for 3-[5-chloro-3-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3-methyl-2-oxoindol-1-yl]benzoic acid?
The canonical SMILES for 3-[5-chloro-3-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3-methyl-2-oxoindol-1-yl]benzoic acid is CC1(C)Cc2cc(C3(C)C(=O)N(c4cccc(C(=O)O)c4)c4ccc(Cl)cc43)ccc2O1.
What is the InChIKey of 3-[5-chloro-3-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3-methyl-2-oxoindol-1-yl]benzoic acid?
The InChIKey is RHVCNTJSLXUGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO4/c1-25(2)14-16-11-17(7-10-22(16)32-25)26(3)20-13-18(27)8-9-21(20)28(24(26)31)19-6-4-5-15(12-19)23(29)30/h4-13H,14H2,1-3H3,(H,29,30).
What are the key properties of 3-[5-chloro-3-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3-methyl-2-oxoindol-1-yl]benzoic acid?
3-[5-chloro-3-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3-methyl-2-oxoindol-1-yl]benzoic acid has a molecular weight of 447.92 g/mol, XLogP of 5.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-3-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3-methyl-2-oxoindol-1-yl]benzoic acid is sourced from PubChem (CID 130230917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).