2-[4-(1H-indol-5-yl)phenyl]-2-methylpropanoic acid

C18H17NO2 — CID 82039803

IUPAC2-[4-(1H-indol-5-yl)phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(-c2ccc3[nH]ccc3c2)cc1
InChIInChI=1S/C18H17NO2/c1-18(2,17(20)21)15-6-3-12(4-7-15)13-5-8-16-14(11-13)9-10-19-16/h3-11,19H,1-2H3,(H,20,21)
InChIKeyHSEBEIRNHASSQF-UHFFFAOYSA-N
MW279.34 g/mol
LogP4.20
Rot. Bonds3

About 2-[4-(1H-indol-5-yl)phenyl]-2-methylpropanoic acid

2-[4-(1H-indol-5-yl)phenyl]-2-methylpropanoic acid (PubChem CID 82039803) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[4-(1H-indol-5-yl)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-(1H-indol-5-yl)phenyl]-2-methylpropanoic acid
PubChem CID82039803
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name2-[4-(1H-indol-5-yl)phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(-c2ccc3[nH]ccc3c2)cc1
InChIInChI=1S/C18H17NO2/c1-18(2,17(20)21)15-6-3-12(4-7-15)13-5-8-16-14(11-13)9-10-19-16/h3-11,19H,1-2H3,(H,20,21)
InChIKeyHSEBEIRNHASSQF-UHFFFAOYSA-N
XLogP4.20
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

Indole-3-Butyric Acid
CID 8617
L-Tryptophan
CID 6305
Indole-3-Acetic Acid
CID 802
1H-Indole-3-propanoic acid
CID 3744
Dl-Tryptophan
CID 1148
D-Tryptophan
CID 9060
Indole-3-pyruvic acid
CID 803
Methyl indole-3-acetate
CID 74706
Ethyl 1H-indole-3-acetate
CID 13067
Indole-3-acetate
CID 801
Carmoxirole
CID 57364
N-methyl-L-tryptophan
CID 160511

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-indol-5-yl)phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-(1H-indol-5-yl)phenyl]-2-methylpropanoic acid (CID 82039803) is 2-[4-(1H-indol-5-yl)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-(1H-indol-5-yl)phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-(1H-indol-5-yl)phenyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1ccc(-c2ccc3[nH]ccc3c2)cc1.
What is the InChIKey of 2-[4-(1H-indol-5-yl)phenyl]-2-methylpropanoic acid?
The InChIKey is HSEBEIRNHASSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-18(2,17(20)21)15-6-3-12(4-7-15)13-5-8-16-14(11-13)9-10-19-16/h3-11,19H,1-2H3,(H,20,21).
What are the key properties of 2-[4-(1H-indol-5-yl)phenyl]-2-methylpropanoic acid?
2-[4-(1H-indol-5-yl)phenyl]-2-methylpropanoic acid has a molecular weight of 279.34 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-indol-5-yl)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 82039803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).