1-butyl-3-methylindole-5-carboxylic acid

C14H17NO2 — CID 83946820

IUPAC1-butyl-3-methylindole-5-carboxylic acid
SMILESCCCCn1cc(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C14H17NO2/c1-3-4-7-15-9-10(2)12-8-11(14(16)17)5-6-13(12)15/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyRZWHGRYUFFFDCS-UHFFFAOYSA-N
MW231.29 g/mol
LogP3.45
Rot. Bonds4

About 1-butyl-3-methylindole-5-carboxylic acid

1-butyl-3-methylindole-5-carboxylic acid (PubChem CID 83946820) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 1-butyl-3-methylindole-5-carboxylic acid.

Molecular Properties

Compound Name1-butyl-3-methylindole-5-carboxylic acid
PubChem CID83946820
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name1-butyl-3-methylindole-5-carboxylic acid
SMILESCCCCn1cc(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C14H17NO2/c1-3-4-7-15-9-10(2)12-8-11(14(16)17)5-6-13(12)15/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyRZWHGRYUFFFDCS-UHFFFAOYSA-N
XLogP3.45
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 ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-1-propylindole-5-carboxylic acid
CID 83945011
1-(2-hydroxyethyl)-3-methylindole-5-carboxylic acid
CID 83963535
1-(2-aminoethyl)-3-methylindole-6-carboxylic acid
CID 83946650
1,3-dibutyl-2-methylindole-5-carboxylic acid
CID 83944299
9-butyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
CID 83946769
1-butyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83944298
1-butyl-3-methylindol-6-ol
CID 174461708
3-(1-hydroxyethyl)-1-propylindole-5-carboxylic acid
CID 83945010
1-butyl-3-formyl-2-methylindole-5-carboxylic acid
CID 83947383
3,7-dimethyl-1-propylindole-5-carboxylic acid
CID 83945963
1-[[4-(2-butoxycarbonylphenyl)phenyl]methyl]-3-methylindole-5-carboxylic acid
CID 126554096
9-[6-(3,6-dicarboxycarbazol-9-yl)hexyl]carbazole-3,6-dicarboxylic acid
CID 53342508

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylindole-5-carboxylic acid?
The IUPAC name of 1-butyl-3-methylindole-5-carboxylic acid (CID 83946820) is 1-butyl-3-methylindole-5-carboxylic acid.
What is the SMILES notation for 1-butyl-3-methylindole-5-carboxylic acid?
The canonical SMILES for 1-butyl-3-methylindole-5-carboxylic acid is CCCCn1cc(C)c2cc(C(=O)O)ccc21.
What is the InChIKey of 1-butyl-3-methylindole-5-carboxylic acid?
The InChIKey is RZWHGRYUFFFDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-3-4-7-15-9-10(2)12-8-11(14(16)17)5-6-13(12)15/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 1-butyl-3-methylindole-5-carboxylic acid?
1-butyl-3-methylindole-5-carboxylic acid has a molecular weight of 231.29 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylindole-5-carboxylic acid is sourced from PubChem (CID 83946820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).