2-[4-[5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]phenyl]acetic acid

C28H26ClNO4 — CID 130227613

IUPAC2-[4-[5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]phenyl]acetic acid
SMILESCC1(C)CCc2cc(C3(C)C(=O)N(c4ccc(CC(=O)O)cc4)c4ccc(Cl)cc43)ccc2O1
InChIInChI=1S/C28H26ClNO4/c1-27(2)13-12-18-15-19(6-11-24(18)34-27)28(3)22-16-20(29)7-10-23(22)30(26(28)33)21-8-4-17(5-9-21)14-25(31)32/h4-11,15-16H,12-14H2,1-3H3,(H,31,32)
InChIKeyFUMTYAMUEUWIPT-UHFFFAOYSA-N
MW475.97 g/mol
LogP6.05
Rot. Bonds4

About 2-[4-[5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]phenyl]acetic acid

2-[4-[5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]phenyl]acetic acid (PubChem CID 130227613) has the molecular formula C28H26ClNO4 and a molecular weight of 475.97 g/mol. Its IUPAC name is 2-[4-[5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]phenyl]acetic acid
PubChem CID130227613
Molecular FormulaC28H26ClNO4
Molecular Weight475.97 g/mol
Exact Mass475.16
IUPAC Name2-[4-[5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]phenyl]acetic acid
SMILESCC1(C)CCc2cc(C3(C)C(=O)N(c4ccc(CC(=O)O)cc4)c4ccc(Cl)cc43)ccc2O1
InChIInChI=1S/C28H26ClNO4/c1-27(2)13-12-18-15-19(6-11-24(18)34-27)28(3)22-16-20(29)7-10-23(22)30(26(28)33)21-8-4-17(5-9-21)14-25(31)32/h4-11,15-16H,12-14H2,1-3H3,(H,31,32)
InChIKeyFUMTYAMUEUWIPT-UHFFFAOYSA-N
XLogP6.05
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.97
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]phenyl]acetic 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

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
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
3-[5-chloro-3-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3-methyl-2-oxoindol-1-yl]benzoic acid
CID 130230917
3-[5-cyclopropyl-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]benzoic acid
CID 130231428
3-[3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxo-5-(trifluoromethoxy)indol-1-yl]benzoic acid
CID 130245867
(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
6-chloro-2,2-dimethyl-3,4-dihydrochromene
CID 11769444
2-amino-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propanoic acid
CID 117376321
3-[5-chloro-3-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-2-oxoindol-1-yl]benzoic acid
CID 137417769
(2,2-dimethyl-3,4-dihydrochromen-6-yl)methanesulfonyl chloride
CID 84713972

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]phenyl]acetic acid (CID 130227613) is 2-[4-[5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]phenyl]acetic acid is CC1(C)CCc2cc(C3(C)C(=O)N(c4ccc(CC(=O)O)cc4)c4ccc(Cl)cc43)ccc2O1.
What is the InChIKey of 2-[4-[5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]phenyl]acetic acid?
The InChIKey is FUMTYAMUEUWIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClNO4/c1-27(2)13-12-18-15-19(6-11-24(18)34-27)28(3)22-16-20(29)7-10-23(22)30(26(28)33)21-8-4-17(5-9-21)14-25(31)32/h4-11,15-16H,12-14H2,1-3H3,(H,31,32).
What are the key properties of 2-[4-[5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]phenyl]acetic acid?
2-[4-[5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]phenyl]acetic acid has a molecular weight of 475.97 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]phenyl]acetic acid is sourced from PubChem (CID 130227613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).