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

C29H28ClNO4 — CID 130231124

IUPAC2-[3-[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1cccc(N2C(=O)[C@@](C)(c3ccc4c(c3)CCC(C)(C)O4)c3cc(Cl)ccc32)c1
InChIInChI=1S/C29H28ClNO4/c1-17(26(32)33)18-6-5-7-22(15-18)31-24-10-9-21(30)16-23(24)29(4,27(31)34)20-8-11-25-19(14-20)12-13-28(2,3)35-25/h5-11,14-17H,12-13H2,1-4H3,(H,32,33)/t17?,29-/m0/s1
InChIKeyVHHPUGODRFBRPX-ZBXDZARASA-N
MW490.00 g/mol
LogP6.62
Rot. Bonds4

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

2-[3-[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]phenyl]propanoic acid (PubChem CID 130231124) has the molecular formula C29H28ClNO4 and a molecular weight of 490.00 g/mol. Its IUPAC name is 2-[3-[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]phenyl]propanoic acid
PubChem CID130231124
Molecular FormulaC29H28ClNO4
Molecular Weight490.00 g/mol
Exact Mass489.17
IUPAC Name2-[3-[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1cccc(N2C(=O)[C@@](C)(c3ccc4c(c3)CCC(C)(C)O4)c3cc(Cl)ccc32)c1
InChIInChI=1S/C29H28ClNO4/c1-17(26(32)33)18-6-5-7-22(15-18)31-24-10-9-21(30)16-23(24)29(4,27(31)34)20-8-11-25-19(14-20)12-13-28(2,3)35-25/h5-11,14-17H,12-13H2,1-4H3,(H,32,33)/t17?,29-/m0/s1
InChIKeyVHHPUGODRFBRPX-ZBXDZARASA-N
XLogP6.62
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.00
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
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-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-3-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-2-oxoindol-1-yl]benzoic acid
CID 137417769
6-chloro-2,2-dimethyl-3,4-dihydrochromene
CID 11769444
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
3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)butanoic acid
CID 117097127

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]phenyl]propanoic acid?
The IUPAC name of 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) is 2-[3-[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-[3-[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[3-[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]phenyl]propanoic acid is CC(C(=O)O)c1cccc(N2C(=O)[C@@](C)(c3ccc4c(c3)CCC(C)(C)O4)c3cc(Cl)ccc32)c1.
What is the InChIKey of 2-[3-[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]phenyl]propanoic acid?
The InChIKey is VHHPUGODRFBRPX-ZBXDZARASA-N. The full InChI is InChI=1S/C29H28ClNO4/c1-17(26(32)33)18-6-5-7-22(15-18)31-24-10-9-21(30)16-23(24)29(4,27(31)34)20-8-11-25-19(14-20)12-13-28(2,3)35-25/h5-11,14-17H,12-13H2,1-4H3,(H,32,33)/t17?,29-/m0/s1.
What are the key properties of 2-[3-[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]phenyl]propanoic acid?
2-[3-[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]phenyl]propanoic acid has a molecular weight of 490.00 g/mol, XLogP of 6.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 130231124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).