4-(3-methylindol-3-yl)butanoic acid

C13H15NO2 — CID 176812630

IUPAC4-(3-methylindol-3-yl)butanoic acid
SMILESCC1(CCCC(=O)O)C=Nc2ccccc21
InChIInChI=1S/C13H15NO2/c1-13(8-4-7-12(15)16)9-14-11-6-3-2-5-10(11)13/h2-3,5-6,9H,4,7-8H2,1H3,(H,15,16)
InChIKeyDGLBWVQSQLRAEF-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.92
Rot. Bonds4

About 4-(3-methylindol-3-yl)butanoic acid

4-(3-methylindol-3-yl)butanoic acid (PubChem CID 176812630) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 4-(3-methylindol-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(3-methylindol-3-yl)butanoic acid
PubChem CID176812630
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name4-(3-methylindol-3-yl)butanoic acid
SMILESCC1(CCCC(=O)O)C=Nc2ccccc21
InChIInChI=1S/C13H15NO2/c1-13(8-4-7-12(15)16)9-14-11-6-3-2-5-10(11)13/h2-3,5-6,9H,4,7-8H2,1H3,(H,15,16)
InChIKeyDGLBWVQSQLRAEF-UHFFFAOYSA-N
XLogP2.92
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,3-dimethylindol-3-yl)butanoic acid
CID 59360624
3-(3,3-dimethylindol-2-yl)propanoic acid
CID 142727423
3,3-didodecylindole
CID 174831369
pentanedioic acid;toluene
CID 159822689
4-[[1-(2-methoxyphenyl)cyclopropanecarbonyl]amino]butanoic acid
CID 110466088
benzoic acid;1-(3-carboxypropyl)-2-methylcyclopropane-1-carboxylic acid
CID 70450248
6-(2,3,3-trimethyl-2H-indol-1-yl)hexanoic acid;hydrobromide
CID 146418024
pentanedioic acid;phenol
CID 160999244
5-bromo-4-chloro-3-(3-hydroxyindol-3-yl)nonanoic acid
CID 174628236
4-[2-(1-adamantyl)phenoxy]butanoic acid
CID 21425155
4-[2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid
CID 87293145
benzenethiol;hexanedioic acid
CID 70583090

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylindol-3-yl)butanoic acid?
The IUPAC name of 4-(3-methylindol-3-yl)butanoic acid (CID 176812630) is 4-(3-methylindol-3-yl)butanoic acid.
What is the SMILES notation for 4-(3-methylindol-3-yl)butanoic acid?
The canonical SMILES for 4-(3-methylindol-3-yl)butanoic acid is CC1(CCCC(=O)O)C=Nc2ccccc21.
What is the InChIKey of 4-(3-methylindol-3-yl)butanoic acid?
The InChIKey is DGLBWVQSQLRAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-13(8-4-7-12(15)16)9-14-11-6-3-2-5-10(11)13/h2-3,5-6,9H,4,7-8H2,1H3,(H,15,16).
What are the key properties of 4-(3-methylindol-3-yl)butanoic acid?
4-(3-methylindol-3-yl)butanoic acid has a molecular weight of 217.27 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylindol-3-yl)butanoic acid is sourced from PubChem (CID 176812630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).