2-butyl-1-methylindole-3-carboxylic acid

C14H17NO2 — CID 18505279

IUPAC2-butyl-1-methylindole-3-carboxylic acid
SMILESCCCCc1c(C(=O)O)c2ccccc2n1C
InChIInChI=1S/C14H17NO2/c1-3-4-8-12-13(14(16)17)10-7-5-6-9-11(10)15(12)2/h5-7,9H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyHAUYFNLPWHRMHV-UHFFFAOYSA-N
MW231.29 g/mol
LogP3.22
Rot. Bonds4

About 2-butyl-1-methylindole-3-carboxylic acid

2-butyl-1-methylindole-3-carboxylic acid (PubChem CID 18505279) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 2-butyl-1-methylindole-3-carboxylic acid.

Molecular Properties

Compound Name2-butyl-1-methylindole-3-carboxylic acid
PubChem CID18505279
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name2-butyl-1-methylindole-3-carboxylic acid
SMILESCCCCc1c(C(=O)O)c2ccccc2n1C
InChIInChI=1S/C14H17NO2/c1-3-4-8-12-13(14(16)17)10-7-5-6-9-11(10)15(12)2/h5-7,9H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyHAUYFNLPWHRMHV-UHFFFAOYSA-N
XLogP3.22
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-butyl-5-hydroxy-1-methylindole-3-carboxylic acid
CID 125426095
methyl 1-methyl-2-propylindole-3-carboxylate
CID 102080307
1-methyl-2-phenylindole-3-carboxylic acid
CID 8899719
2-bromo-1-methylindole-3-carboxylic acid
CID 10800903
1,3-dimethyl-2-tridecylindole
CID 122371242
3-butan-2-yl-2-butyl-1-methylindole
CID 134480069
3,4-dibutylnaphthalene-1,2-dicarboxylic acid
CID 19809825
2-(carboxymethyl)-1-ethylindole-3-carboxylic acid
CID 13163081
ethyl 2-(1-methyl-3-octadecanoylindol-2-yl)acetate
CID 10743452
5,7-dimethylindolo[2,3-b]carbazole-6-carboxylic acid
CID 22025405
2-heptyl-1-methyl-3-[(E)-2-phenylethenyl]quinolin-4-one
CID 102053069
3-octadecanoyl-1-octylindole-2-carboxylic acid
CID 10626256

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-methylindole-3-carboxylic acid?
The IUPAC name of 2-butyl-1-methylindole-3-carboxylic acid (CID 18505279) is 2-butyl-1-methylindole-3-carboxylic acid.
What is the SMILES notation for 2-butyl-1-methylindole-3-carboxylic acid?
The canonical SMILES for 2-butyl-1-methylindole-3-carboxylic acid is CCCCc1c(C(=O)O)c2ccccc2n1C.
What is the InChIKey of 2-butyl-1-methylindole-3-carboxylic acid?
The InChIKey is HAUYFNLPWHRMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-3-4-8-12-13(14(16)17)10-7-5-6-9-11(10)15(12)2/h5-7,9H,3-4,8H2,1-2H3,(H,16,17).
What are the key properties of 2-butyl-1-methylindole-3-carboxylic acid?
2-butyl-1-methylindole-3-carboxylic acid has a molecular weight of 231.29 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-methylindole-3-carboxylic acid is sourced from PubChem (CID 18505279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).