2-(1H-indol-3-yl)-4-methylpentanoic acid

C14H17NO2 — CID 83644825

IUPAC2-(1H-indol-3-yl)-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1c[nH]c2ccccc12
InChIInChI=1S/C14H17NO2/c1-9(2)7-11(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)
InChIKeyOWAXWERCYQVBOP-UHFFFAOYSA-N
MW231.30 g/mol
LogP3.38
Rot. Bonds4

About 2-(1H-indol-3-yl)-4-methylpentanoic acid

2-(1H-indol-3-yl)-4-methylpentanoic acid (PubChem CID 83644825) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-4-methylpentanoic acid
PubChem CID83644825
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name2-(1H-indol-3-yl)-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1c[nH]c2ccccc12
InChIInChI=1S/C14H17NO2/c1-9(2)7-11(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)
InChIKeyOWAXWERCYQVBOP-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

2-(1H-indol-3-yl)butanedioic acid
CID 588708
(2R)-2-(1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid
CID 927890
2-(1H-indol-3-yl)-3-methylbutanedioic acid
CID 57149405
4-(dimethylamino)-4-(1H-indol-3-yl)-2-methylbutanoic acid
CID 116908267
(3R)-3-(1H-indol-3-yl)-2-oxobutanoic acid
CID 118796912
2-(1H-indol-3-yl)-2-(methylamino)acetic acid
CID 82469928
2-(1H-indol-3-yl)-N,N-dimethylbutanamide
CID 166107005
methyl 3-amino-2-(1H-indol-3-yl)propanoate
CID 11470824
4-(2,5-dimethylphenyl)-2-(1H-indol-3-yl)-4-oxobutanoic acid
CID 13077495
2-(1H-indol-3-yl)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid
CID 152857532
3-propan-2-yl-1H-indole
CID 12534824
chloro 2-(1H-indol-3-yl)butanoate
CID 174769517

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-4-methylpentanoic acid?
The IUPAC name of 2-(1H-indol-3-yl)-4-methylpentanoic acid (CID 83644825) is 2-(1H-indol-3-yl)-4-methylpentanoic acid.
What is the SMILES notation for 2-(1H-indol-3-yl)-4-methylpentanoic acid?
The canonical SMILES for 2-(1H-indol-3-yl)-4-methylpentanoic acid is CC(C)CC(C(=O)O)c1c[nH]c2ccccc12.
What is the InChIKey of 2-(1H-indol-3-yl)-4-methylpentanoic acid?
The InChIKey is OWAXWERCYQVBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-9(2)7-11(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 2-(1H-indol-3-yl)-4-methylpentanoic acid?
2-(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 2-(1H-indol-3-yl)-4-methylpentanoic acid is sourced from PubChem (CID 83644825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).