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

C31H32ClNO5 — CID 130231091

IUPAC5-[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]-2-(2-methylpropoxy)benzoic acid
SMILESCC(C)COc1ccc(N2C(=O)[C@@](C)(c3ccc4c(c3)CCC(C)(C)O4)c3cc(Cl)ccc32)cc1C(=O)O
InChIInChI=1S/C31H32ClNO5/c1-18(2)17-37-27-11-8-22(16-23(27)28(34)35)33-25-9-7-21(32)15-24(25)31(5,29(33)36)20-6-10-26-19(14-20)12-13-30(3,4)38-26/h6-11,14-16,18H,12-13,17H2,1-5H3,(H,34,35)/t31-/m0/s1
InChIKeyLZRDNXUHKUVJRE-HKBQPEDESA-N
MW534.05 g/mol
LogP7.16
Rot. Bonds6

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

5-[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]-2-(2-methylpropoxy)benzoic acid (PubChem CID 130231091) has the molecular formula C31H32ClNO5 and a molecular weight of 534.05 g/mol. Its IUPAC name is 5-[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]-2-(2-methylpropoxy)benzoic acid.

Molecular Properties

Compound Name5-[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]-2-(2-methylpropoxy)benzoic acid
PubChem CID130231091
Molecular FormulaC31H32ClNO5
Molecular Weight534.05 g/mol
Exact Mass533.20
IUPAC Name5-[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]-2-(2-methylpropoxy)benzoic acid
SMILESCC(C)COc1ccc(N2C(=O)[C@@](C)(c3ccc4c(c3)CCC(C)(C)O4)c3cc(Cl)ccc32)cc1C(=O)O
InChIInChI=1S/C31H32ClNO5/c1-18(2)17-37-27-11-8-22(16-23(27)28(34)35)33-25-9-7-21(32)15-24(25)31(5,29(33)36)20-6-10-26-19(14-20)12-13-30(3,4)38-26/h6-11,14-16,18H,12-13,17H2,1-5H3,(H,34,35)/t31-/m0/s1
InChIKeyLZRDNXUHKUVJRE-HKBQPEDESA-N
XLogP7.16
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.05
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(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
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
2-[4-[5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]phenyl]acetic acid
CID 130227613
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
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
[4-[5-chloro-2-(2-methylpropoxy)benzoyl]piperazin-1-yl]-[5-chloro-2-(2-methylpropoxy)phenyl]methanone
CID 51059993
6-chloro-2,2-dimethyl-3,4-dihydrochromene
CID 11769444
3-[5-chloro-3-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-2-oxoindol-1-yl]benzoic acid
CID 137417769

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]-2-(2-methylpropoxy)benzoic acid?
The IUPAC name of 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) is 5-[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]-2-(2-methylpropoxy)benzoic acid.
What is the SMILES notation for 5-[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]-2-(2-methylpropoxy)benzoic acid?
The canonical SMILES for 5-[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]-2-(2-methylpropoxy)benzoic acid is CC(C)COc1ccc(N2C(=O)[C@@](C)(c3ccc4c(c3)CCC(C)(C)O4)c3cc(Cl)ccc32)cc1C(=O)O.
What is the InChIKey of 5-[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]-2-(2-methylpropoxy)benzoic acid?
The InChIKey is LZRDNXUHKUVJRE-HKBQPEDESA-N. The full InChI is InChI=1S/C31H32ClNO5/c1-18(2)17-37-27-11-8-22(16-23(27)28(34)35)33-25-9-7-21(32)15-24(25)31(5,29(33)36)20-6-10-26-19(14-20)12-13-30(3,4)38-26/h6-11,14-16,18H,12-13,17H2,1-5H3,(H,34,35)/t31-/m0/s1.
What are the key properties of 5-[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]-2-(2-methylpropoxy)benzoic acid?
5-[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]-2-(2-methylpropoxy)benzoic acid has a molecular weight of 534.05 g/mol, XLogP of 7.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]-2-(2-methylpropoxy)benzoic acid is sourced from PubChem (CID 130231091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).