1-(2-methylbutyl)indole-4-carboxylic acid

C14H17NO2 — CID 62105505

IUPAC1-(2-methylbutyl)indole-4-carboxylic acid
SMILESCCC(C)Cn1ccc2c(C(=O)O)cccc21
InChIInChI=1S/C14H17NO2/c1-3-10(2)9-15-8-7-11-12(14(16)17)5-4-6-13(11)15/h4-8,10H,3,9H2,1-2H3,(H,16,17)
InChIKeyPXAWPLBZNGHLKG-UHFFFAOYSA-N
MW231.30 g/mol
LogP3.39
Rot. Bonds4

About 1-(2-methylbutyl)indole-4-carboxylic acid

1-(2-methylbutyl)indole-4-carboxylic acid (PubChem CID 62105505) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-(2-methylbutyl)indole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylbutyl)indole-4-carboxylic acid
PubChem CID62105505
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name1-(2-methylbutyl)indole-4-carboxylic acid
SMILESCCC(C)Cn1ccc2c(C(=O)O)cccc21
InChIInChI=1S/C14H17NO2/c1-3-10(2)9-15-8-7-11-12(14(16)17)5-4-6-13(11)15/h4-8,10H,3,9H2,1-2H3,(H,16,17)
InChIKeyPXAWPLBZNGHLKG-UHFFFAOYSA-N
XLogP3.39
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(E)-but-2-enyl]indole-4-carboxylic acid
CID 43316639
4-ethoxy-1-(2-methylbutyl)indole
CID 83173509
1-(2-methylbutyl)indole-4-carbonitrile
CID 107919093
1-(1-cyanopropyl)indole-4-carboxylic acid
CID 115003069
1-(2-propoxyethyl)indole-4-carboxylic acid
CID 106453856
1-[(5-ethylthiophen-2-yl)methyl]indole-4-carboxylic acid
CID 43316617
1-[2-(4-methylphenyl)ethyl]indole-4-carboxylic acid
CID 67086782
1-[(Z)-3-chloro-2-methylprop-2-enyl]indole-4-carboxylic acid
CID 106438900
1-(2-pyrrolidin-1-ylethyl)indole-4-carboxylic acid
CID 43316574
1-(2,2,3,3,3-pentafluoropropyl)indole-4-carboxylic acid
CID 121494134
1-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]indole-4-carboxylic acid
CID 61488702
1-(3-methoxy-2,2-dimethyl-3-oxopropyl)indole-4-carboxylic acid
CID 79619823

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylbutyl)indole-4-carboxylic acid?
The IUPAC name of 1-(2-methylbutyl)indole-4-carboxylic acid (CID 62105505) is 1-(2-methylbutyl)indole-4-carboxylic acid.
What is the SMILES notation for 1-(2-methylbutyl)indole-4-carboxylic acid?
The canonical SMILES for 1-(2-methylbutyl)indole-4-carboxylic acid is CCC(C)Cn1ccc2c(C(=O)O)cccc21.
What is the InChIKey of 1-(2-methylbutyl)indole-4-carboxylic acid?
The InChIKey is PXAWPLBZNGHLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-3-10(2)9-15-8-7-11-12(14(16)17)5-4-6-13(11)15/h4-8,10H,3,9H2,1-2H3,(H,16,17).
What are the key properties of 1-(2-methylbutyl)indole-4-carboxylic acid?
1-(2-methylbutyl)indole-4-carboxylic acid has a molecular weight of 231.30 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylbutyl)indole-4-carboxylic acid is sourced from PubChem (CID 62105505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).