(2S)-2-methyl-3-[1-(2-methylphenyl)indol-3-yl]propanoic acid

C19H19NO2 — CID 1229817

IUPAC(2S)-2-methyl-3-[1-(2-methylphenyl)indol-3-yl]propanoic acid
SMILESCc1ccccc1-n1cc(C[C@H](C)C(=O)O)c2ccccc21
InChIInChI=1S/C19H19NO2/c1-13-7-3-5-9-17(13)20-12-15(11-14(2)19(21)22)16-8-4-6-10-18(16)20/h3-10,12,14H,11H2,1-2H3,(H,21,22)/t14-/m0/s1
InChIKeyBCYPGFZKEUVTCR-AWEZNQCLSA-N
MW293.37 g/mol
LogP4.20
Rot. Bonds4

About (2S)-2-methyl-3-[1-(2-methylphenyl)indol-3-yl]propanoic acid

(2S)-2-methyl-3-[1-(2-methylphenyl)indol-3-yl]propanoic acid (PubChem CID 1229817) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is (2S)-2-methyl-3-[1-(2-methylphenyl)indol-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-methyl-3-[1-(2-methylphenyl)indol-3-yl]propanoic acid
PubChem CID1229817
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Name(2S)-2-methyl-3-[1-(2-methylphenyl)indol-3-yl]propanoic acid
SMILESCc1ccccc1-n1cc(C[C@H](C)C(=O)O)c2ccccc21
InChIInChI=1S/C19H19NO2/c1-13-7-3-5-9-17(13)20-12-15(11-14(2)19(21)22)16-8-4-6-10-18(16)20/h3-10,12,14H,11H2,1-2H3,(H,21,22)/t14-/m0/s1
InChIKeyBCYPGFZKEUVTCR-AWEZNQCLSA-N
XLogP4.20
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoic acid
CID 155104980
dimethyl 2-[[2-(3-methylindol-1-yl)phenyl]methyl]propanedioate
CID 102044383
2-methyl-3-(7-methylpyrazolo[1,5-a]pyridin-3-yl)propanoic acid
CID 83836438
3-(1-ethyl-3-methylindol-4-yl)-2-methylpropanoic acid
CID 117204516
1-(2-methylphenyl)-3-[2-[1-(2-methylphenyl)indol-3-yl]propan-2-yl]indole
CID 59307646
1-phenyl-3-(2-phenylpropyl)indole
CID 141220149
(2R)-2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid
CID 71052009
2-methyl-3-[2-(2-oxo-1H-imidazol-3-yl)phenyl]propanoic acid
CID 117367574
(2S)-2-amino-3-[1-(1-hydroxyethyl)indol-3-yl]propanoic acid
CID 71351502
(2R)-2-acetamido-3-(1-methylindol-3-yl)propanoic acid
CID 95466654
2-amino-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 134497135
(2S)-2-amino-3-[1-[(2S,3S)-2-amino-3-methylpentanoyl]indol-3-yl]propanoic acid
CID 57263152

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-[1-(2-methylphenyl)indol-3-yl]propanoic acid?
The IUPAC name of (2S)-2-methyl-3-[1-(2-methylphenyl)indol-3-yl]propanoic acid (CID 1229817) is (2S)-2-methyl-3-[1-(2-methylphenyl)indol-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-methyl-3-[1-(2-methylphenyl)indol-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-methyl-3-[1-(2-methylphenyl)indol-3-yl]propanoic acid is Cc1ccccc1-n1cc(C[C@H](C)C(=O)O)c2ccccc21.
What is the InChIKey of (2S)-2-methyl-3-[1-(2-methylphenyl)indol-3-yl]propanoic acid?
The InChIKey is BCYPGFZKEUVTCR-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19NO2/c1-13-7-3-5-9-17(13)20-12-15(11-14(2)19(21)22)16-8-4-6-10-18(16)20/h3-10,12,14H,11H2,1-2H3,(H,21,22)/t14-/m0/s1.
What are the key properties of (2S)-2-methyl-3-[1-(2-methylphenyl)indol-3-yl]propanoic acid?
(2S)-2-methyl-3-[1-(2-methylphenyl)indol-3-yl]propanoic acid has a molecular weight of 293.37 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-[1-(2-methylphenyl)indol-3-yl]propanoic acid is sourced from PubChem (CID 1229817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).