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

C14H17NO2 — CID 146350341

IUPAC2-(1H-indol-2-yl)-3-methylpentanoic acid
SMILESCCC(C)C(C(=O)O)c1cc2ccccc2[nH]1
InChIInChI=1S/C14H17NO2/c1-3-9(2)13(14(16)17)12-8-10-6-4-5-7-11(10)15-12/h4-9,13,15H,3H2,1-2H3,(H,16,17)
InChIKeyXUYIBQBPGZWSGH-UHFFFAOYSA-N
MW231.29 g/mol
LogP3.38
Rot. Bonds4

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

2-(1H-indol-2-yl)-3-methylpentanoic acid (PubChem CID 146350341) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 2-(1H-indol-2-yl)-3-methylpentanoic acid.

Molecular Properties

Compound Name2-(1H-indol-2-yl)-3-methylpentanoic acid
PubChem CID146350341
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name2-(1H-indol-2-yl)-3-methylpentanoic acid
SMILESCCC(C)C(C(=O)O)c1cc2ccccc2[nH]1
InChIInChI=1S/C14H17NO2/c1-3-9(2)13(14(16)17)12-8-10-6-4-5-7-11(10)15-12/h4-9,13,15H,3H2,1-2H3,(H,16,17)
InChIKeyXUYIBQBPGZWSGH-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 ≤ 500231.29
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(3S)-3-(1H-indol-2-yl)butanoic acid
CID 96762182
ethyl (3S)-3-(1H-indol-2-yl)butanoate
CID 98010811
(3R)-3-(1H-indol-2-yl)-1-phenylbutan-1-one
CID 102472553
methyl (3S)-3-(1H-indol-2-yl)-3-phenylpropanoate
CID 102574001
2-acetamido-3-(1H-indol-2-yl)butanoic acid
CID 13400352
3-(1H-indol-2-yl)-2-methylpropanoic acid
CID 22476899
1-(1H-indol-2-yl)-2-methylpropan-1-ol
CID 91442586
2-(1H-indol-2-yl)propanal
CID 88965178
2-(1-methylsulfonylethyl)-1H-indole
CID 173051925
N-benzyl-N-[1-(1H-indol-2-yl)propyl]hydroxylamine
CID 11780932
2-chloro-2-(1H-indol-2-yl)acetamide
CID 173051897
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-(1H-indol-2-yl)-3-phenylpropanoic acid)
CID 162247265

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-2-yl)-3-methylpentanoic acid?
The IUPAC name of 2-(1H-indol-2-yl)-3-methylpentanoic acid (CID 146350341) is 2-(1H-indol-2-yl)-3-methylpentanoic acid.
What is the SMILES notation for 2-(1H-indol-2-yl)-3-methylpentanoic acid?
The canonical SMILES for 2-(1H-indol-2-yl)-3-methylpentanoic acid is CCC(C)C(C(=O)O)c1cc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-indol-2-yl)-3-methylpentanoic acid?
The InChIKey is XUYIBQBPGZWSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-3-9(2)13(14(16)17)12-8-10-6-4-5-7-11(10)15-12/h4-9,13,15H,3H2,1-2H3,(H,16,17).
What are the key properties of 2-(1H-indol-2-yl)-3-methylpentanoic acid?
2-(1H-indol-2-yl)-3-methylpentanoic acid has a molecular weight of 231.29 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-2-yl)-3-methylpentanoic acid is sourced from PubChem (CID 146350341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).