2-[2-(2-methylpropanoyl)-1H-indol-3-yl]acetic acid

C14H15NO3 — CID 54857086

IUPAC2-[2-(2-methylpropanoyl)-1H-indol-3-yl]acetic acid
SMILESCC(C)C(=O)c1[nH]c2ccccc2c1CC(=O)O
InChIInChI=1S/C14H15NO3/c1-8(2)14(18)13-10(7-12(16)17)9-5-3-4-6-11(9)15-13/h3-6,8,15H,7H2,1-2H3,(H,16,17)
InChIKeyOOQQDUGBIYFBCN-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.63
Rot. Bonds4

About 2-[2-(2-methylpropanoyl)-1H-indol-3-yl]acetic acid

2-[2-(2-methylpropanoyl)-1H-indol-3-yl]acetic acid (PubChem CID 54857086) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-[2-(2-methylpropanoyl)-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-methylpropanoyl)-1H-indol-3-yl]acetic acid
PubChem CID54857086
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name2-[2-(2-methylpropanoyl)-1H-indol-3-yl]acetic acid
SMILESCC(C)C(=O)c1[nH]c2ccccc2c1CC(=O)O
InChIInChI=1S/C14H15NO3/c1-8(2)14(18)13-10(7-12(16)17)9-5-3-4-6-11(9)15-13/h3-6,8,15H,7H2,1-2H3,(H,16,17)
InChIKeyOOQQDUGBIYFBCN-UHFFFAOYSA-N
XLogP2.63
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-(2-propan-2-yl-1H-indol-3-yl)acetic acid
CID 70573715
2-(2-fluoro-1H-indol-3-yl)acetic acid
CID 22642493
2-(2-iodo-1H-indol-3-yl)acetic acid
CID 22642492
3-[2-(butan-2-ylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 3573688
3-(2-acetyl-1H-indol-3-yl)propanoic acid
CID 44720709
2-[2-[2-(carboxymethoxy)phenyl]-1H-indol-3-yl]acetic acid
CID 70540384
2-(2-acetyl-1H-indol-3-yl)-N,N-dimethylacetamide
CID 14447109
(4R)-4-amino-5-[3-[(2R)-2-amino-2-carboxyethyl]-1H-indol-2-yl]-5-oxopentanoic acid
CID 67457863
3-(methoxymethyl)-1H-indole-2-carboxylic acid
CID 54375862
ethyl 3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylate
CID 11821846
9H-carbazole;propanoic acid
CID 68841226
3-[2-(3-methylbutylamino)-2-oxoethyl]-1H-indole-2-carboxylate
CID 5184994

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylpropanoyl)-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[2-(2-methylpropanoyl)-1H-indol-3-yl]acetic acid (CID 54857086) is 2-[2-(2-methylpropanoyl)-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(2-methylpropanoyl)-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[2-(2-methylpropanoyl)-1H-indol-3-yl]acetic acid is CC(C)C(=O)c1[nH]c2ccccc2c1CC(=O)O.
What is the InChIKey of 2-[2-(2-methylpropanoyl)-1H-indol-3-yl]acetic acid?
The InChIKey is OOQQDUGBIYFBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-8(2)14(18)13-10(7-12(16)17)9-5-3-4-6-11(9)15-13/h3-6,8,15H,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-(2-methylpropanoyl)-1H-indol-3-yl]acetic acid?
2-[2-(2-methylpropanoyl)-1H-indol-3-yl]acetic acid has a molecular weight of 245.28 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylpropanoyl)-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 54857086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).