3-(1H-indol-3-yl)-4-methylpentanoic acid

C14H17NO2 — CID 6486731

IUPAC3-(1H-indol-3-yl)-4-methylpentanoic acid
SMILESCC(C)C(CC(=O)O)c1c[nH]c2ccccc12
InChIInChI=1S/C14H17NO2/c1-9(2)11(7-14(16)17)12-8-15-13-6-4-3-5-10(12)13/h3-6,8-9,11,15H,7H2,1-2H3,(H,16,17)
InChIKeyFHQYOYXBMOXDKF-UHFFFAOYSA-N
MW231.30 g/mol
LogP3.38
Rot. Bonds4

About 3-(1H-indol-3-yl)-4-methylpentanoic acid

3-(1H-indol-3-yl)-4-methylpentanoic acid (PubChem CID 6486731) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-4-methylpentanoic acid.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-4-methylpentanoic acid
PubChem CID6486731
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name3-(1H-indol-3-yl)-4-methylpentanoic acid
SMILESCC(C)C(CC(=O)O)c1c[nH]c2ccccc12
InChIInChI=1S/C14H17NO2/c1-9(2)11(7-14(16)17)12-8-15-13-6-4-3-5-10(12)13/h3-6,8-9,11,15H,7H2,1-2H3,(H,16,17)
InChIKeyFHQYOYXBMOXDKF-UHFFFAOYSA-N
XLogP3.38
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 53.38
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
Tryptophol
CID 10685
N-Acetyl-L-tryptophan
CID 700653
Indole-3-pyruvic acid
CID 803
Indole-3-lactic acid
CID 92904
N-Acetyltryptophan
CID 2002
Valyltryptophan
CID 168182

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-4-methylpentanoic acid?
The IUPAC name of 3-(1H-indol-3-yl)-4-methylpentanoic acid (CID 6486731) is 3-(1H-indol-3-yl)-4-methylpentanoic acid.
What is the SMILES notation for 3-(1H-indol-3-yl)-4-methylpentanoic acid?
The canonical SMILES for 3-(1H-indol-3-yl)-4-methylpentanoic acid is CC(C)C(CC(=O)O)c1c[nH]c2ccccc12.
What is the InChIKey of 3-(1H-indol-3-yl)-4-methylpentanoic acid?
The InChIKey is FHQYOYXBMOXDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-9(2)11(7-14(16)17)12-8-15-13-6-4-3-5-10(12)13/h3-6,8-9,11,15H,7H2,1-2H3,(H,16,17).
What are the key properties of 3-(1H-indol-3-yl)-4-methylpentanoic acid?
3-(1H-indol-3-yl)-4-methylpentanoic acid has a molecular weight of 231.30 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-4-methylpentanoic acid is sourced from PubChem (CID 6486731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).