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

C28H25Cl2NO4 — CID 130231128

IUPAC4-chloro-2-[[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]methyl]benzoic acid
SMILESCC1(C)CCc2cc([C@]3(C)C(=O)N(Cc4cc(Cl)ccc4C(=O)O)c4ccc(Cl)cc43)ccc2O1
InChIInChI=1S/C28H25Cl2NO4/c1-27(2)11-10-16-12-18(4-9-24(16)35-27)28(3)22-14-20(30)6-8-23(22)31(26(28)34)15-17-13-19(29)5-7-21(17)25(32)33/h4-9,12-14H,10-11,15H2,1-3H3,(H,32,33)/t28-/m0/s1
InChIKeyPGINMJYIMOWQOE-NDEPHWFRSA-N
MW510.42 g/mol
LogP6.65
Rot. Bonds4

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

4-chloro-2-[[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]methyl]benzoic acid (PubChem CID 130231128) has the molecular formula C28H25Cl2NO4 and a molecular weight of 510.42 g/mol. Its IUPAC name is 4-chloro-2-[[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]methyl]benzoic acid
PubChem CID130231128
Molecular FormulaC28H25Cl2NO4
Molecular Weight510.42 g/mol
Exact Mass509.12
IUPAC Name4-chloro-2-[[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]methyl]benzoic acid
SMILESCC1(C)CCc2cc([C@]3(C)C(=O)N(Cc4cc(Cl)ccc4C(=O)O)c4ccc(Cl)cc43)ccc2O1
InChIInChI=1S/C28H25Cl2NO4/c1-27(2)11-10-16-12-18(4-9-24(16)35-27)28(3)22-14-20(30)6-8-23(22)31(26(28)34)15-17-13-19(29)5-7-21(17)25(32)33/h4-9,12-14H,10-11,15H2,1-3H3,(H,32,33)/t28-/m0/s1
InChIKeyPGINMJYIMOWQOE-NDEPHWFRSA-N
XLogP6.65
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.42
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-chloro-2-[[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

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
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
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
(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-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
6-chloro-2,2-dimethyl-3,4-dihydrochromene
CID 11769444
3-[3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxo-5-(trifluoromethoxy)indol-1-yl]benzoic acid
CID 130245867
4-[(3R)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxo-3a,4-dihydroindol-1-yl]-2-methoxybenzoic acid
CID 174210776
2,2,7-trimethyl-3,4-dihydrochromene-6-carboxylic acid
CID 117097203
2-amino-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propanoic acid
CID 117376321

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]methyl]benzoic acid?
The IUPAC name of 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) is 4-chloro-2-[[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-chloro-2-[[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-chloro-2-[[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]methyl]benzoic acid is CC1(C)CCc2cc([C@]3(C)C(=O)N(Cc4cc(Cl)ccc4C(=O)O)c4ccc(Cl)cc43)ccc2O1.
What is the InChIKey of 4-chloro-2-[[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]methyl]benzoic acid?
The InChIKey is PGINMJYIMOWQOE-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H25Cl2NO4/c1-27(2)11-10-16-12-18(4-9-24(16)35-27)28(3)22-14-20(30)6-8-23(22)31(26(28)34)15-17-13-19(29)5-7-21(17)25(32)33/h4-9,12-14H,10-11,15H2,1-3H3,(H,32,33)/t28-/m0/s1.
What are the key properties of 4-chloro-2-[[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]methyl]benzoic acid?
4-chloro-2-[[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]methyl]benzoic acid has a molecular weight of 510.42 g/mol, XLogP of 6.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 130231128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).