(2S)-2-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]-2-phenylacetic acid

C18H17NO3 — CID 139094351

IUPAC(2S)-2-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]-2-phenylacetic acid
SMILESCN1C(=O)[C@@](C)([C@@H](C(=O)O)c2ccccc2)c2ccccc21
InChIInChI=1S/C18H17NO3/c1-18(15(16(20)21)12-8-4-3-5-9-12)13-10-6-7-11-14(13)19(2)17(18)22/h3-11,15H,1-2H3,(H,20,21)/t15-,18-/m1/s1
InChIKeyXCIKQNUEOGXZNL-CRAIPNDOSA-N
MW295.34 g/mol
LogP2.79
Rot. Bonds3

About (2S)-2-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]-2-phenylacetic acid

(2S)-2-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]-2-phenylacetic acid (PubChem CID 139094351) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is (2S)-2-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]-2-phenylacetic acid
PubChem CID139094351
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name(2S)-2-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]-2-phenylacetic acid
SMILESCN1C(=O)[C@@](C)([C@@H](C(=O)O)c2ccccc2)c2ccccc21
InChIInChI=1S/C18H17NO3/c1-18(15(16(20)21)12-8-4-3-5-9-12)13-10-6-7-11-14(13)19(2)17(18)22/h3-11,15H,1-2H3,(H,20,21)/t15-,18-/m1/s1
InChIKeyXCIKQNUEOGXZNL-CRAIPNDOSA-N
XLogP2.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Indobufen
CID 107641
Oxindole-3-acetic acid
CID 3080590
3-(2,3-dihydro-1H-indol-1-ylcarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2909997
2,3-dihydro-1-methyl-2-thioxo-1H-indole-3-acetic acid
CID 5328536
Cyano-[5-fluoro-1-(4-methyl-benzyl)-2-oxo-2,3-dihydro-1H-indol-3-yl]-acetic acid
CID 10065711
Cyano-[1-(4-methyl-benzyl)-2-oxo-2,3-dihydro-1H-indol-3-yl]-acetic acid
CID 10870915
Cyano-[5-fluoro-2-oxo-1-(4-trifluoromethyl-benzyl)-2,3-dihydro-1H-indol-3-yl]-acetic acid
CID 10905258
Cyano-[5-fluoro-1-(4-fluoro-benzyl)-2-oxo-2,3-dihydro-1H-indol-3-yl]-acetic acid
CID 10914823
Cyano-(5-fluoro-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-acetic acid
CID 10933841
(1-Benzyl-5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-yl)-cyano-acetic acid
CID 10947291
Cyano-[2-oxo-1-(4-trifluoromethyl-benzyl)-2,3-dihydro-1H-indol-3-yl]-acetic acid
CID 10970784
Cyano-(5-fluoro-2-oxo-1-propyl-2,3-dihydro-1H-indol-3-yl)-acetic acid
CID 10978722

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]-2-phenylacetic acid (CID 139094351) is (2S)-2-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]-2-phenylacetic acid is CN1C(=O)[C@@](C)([C@@H](C(=O)O)c2ccccc2)c2ccccc21.
What is the InChIKey of (2S)-2-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]-2-phenylacetic acid?
The InChIKey is XCIKQNUEOGXZNL-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H17NO3/c1-18(15(16(20)21)12-8-4-3-5-9-12)13-10-6-7-11-14(13)19(2)17(18)22/h3-11,15H,1-2H3,(H,20,21)/t15-,18-/m1/s1.
What are the key properties of (2S)-2-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]-2-phenylacetic acid?
(2S)-2-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]-2-phenylacetic acid has a molecular weight of 295.34 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]-2-phenylacetic acid is sourced from PubChem (CID 139094351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).