2-amino-3-[2-(4-methylphenyl)-1H-indol-3-yl]propanoic acid

C18H18N2O2 — CID 102436901

IUPAC2-amino-3-[2-(4-methylphenyl)-1H-indol-3-yl]propanoic acid
SMILESCc1ccc(-c2[nH]c3ccccc3c2CC(N)C(=O)O)cc1
InChIInChI=1S/C18H18N2O2/c1-11-6-8-12(9-7-11)17-14(10-15(19)18(21)22)13-4-2-3-5-16(13)20-17/h2-9,15,20H,10,19H2,1H3,(H,21,22)
InChIKeyOXGODTFMVJVLKJ-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.10
Rot. Bonds4

About 2-amino-3-[2-(4-methylphenyl)-1H-indol-3-yl]propanoic acid

2-amino-3-[2-(4-methylphenyl)-1H-indol-3-yl]propanoic acid (PubChem CID 102436901) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-amino-3-[2-(4-methylphenyl)-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-(4-methylphenyl)-1H-indol-3-yl]propanoic acid
PubChem CID102436901
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name2-amino-3-[2-(4-methylphenyl)-1H-indol-3-yl]propanoic acid
SMILESCc1ccc(-c2[nH]c3ccccc3c2CC(N)C(=O)O)cc1
InChIInChI=1S/C18H18N2O2/c1-11-6-8-12(9-7-11)17-14(10-15(19)18(21)22)13-4-2-3-5-16(13)20-17/h2-9,15,20H,10,19H2,1H3,(H,21,22)
InChIKeyOXGODTFMVJVLKJ-UHFFFAOYSA-N
XLogP3.10
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]propanoic acid
CID 11448669
1-(2-phenyl-1H-indol-3-yl)propan-2-one
CID 83780172
(4R)-4-amino-5-[3-[(2R)-2-amino-2-carboxyethyl]-1H-indol-2-yl]-5-oxopentanoic acid
CID 67457863
methyl 2-acetamido-3-(2-phenyl-1H-indol-3-yl)propanoate
CID 102519475
methyl (2S)-2-[(2-acetamidoacetyl)amino]-3-(2-phenyl-1H-indol-3-yl)propanoate
CID 102236809
2-amino-N,N-dimethyl-3-(2-methyl-1H-indol-3-yl)propanamide
CID 116850216
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
2-amino-3-(9H-carbazol-3-yl)propanoic acid
CID 67140438
ethyl (2S)-2-amino-3-(2-bromo-1H-indol-3-yl)propanoate
CID 15343755
(2S)-2-amino-3-(2-hydroxy-1H-indol-3-yl)propanoic acid;2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 138734505
CID 70188356
CID 70188356

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-(4-methylphenyl)-1H-indol-3-yl]propanoic acid?
The IUPAC name of 2-amino-3-[2-(4-methylphenyl)-1H-indol-3-yl]propanoic acid (CID 102436901) is 2-amino-3-[2-(4-methylphenyl)-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[2-(4-methylphenyl)-1H-indol-3-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[2-(4-methylphenyl)-1H-indol-3-yl]propanoic acid is Cc1ccc(-c2[nH]c3ccccc3c2CC(N)C(=O)O)cc1.
What is the InChIKey of 2-amino-3-[2-(4-methylphenyl)-1H-indol-3-yl]propanoic acid?
The InChIKey is OXGODTFMVJVLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-11-6-8-12(9-7-11)17-14(10-15(19)18(21)22)13-4-2-3-5-16(13)20-17/h2-9,15,20H,10,19H2,1H3,(H,21,22).
What are the key properties of 2-amino-3-[2-(4-methylphenyl)-1H-indol-3-yl]propanoic acid?
2-amino-3-[2-(4-methylphenyl)-1H-indol-3-yl]propanoic acid has a molecular weight of 294.35 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-(4-methylphenyl)-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 102436901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).