1-butan-2-yl-3-methylindole-4-carboxylic acid

C14H17NO2 — CID 123148574

IUPAC1-butan-2-yl-3-methylindole-4-carboxylic acid
SMILESCCC(C)n1cc(C)c2c(C(=O)O)cccc21
InChIInChI=1S/C14H17NO2/c1-4-10(3)15-8-9(2)13-11(14(16)17)6-5-7-12(13)15/h5-8,10H,4H2,1-3H3,(H,16,17)
InChIKeyCVBKZMOPXLOGOF-UHFFFAOYSA-N
MW231.29 g/mol
LogP3.62
Rot. Bonds3

About 1-butan-2-yl-3-methylindole-4-carboxylic acid

1-butan-2-yl-3-methylindole-4-carboxylic acid (PubChem CID 123148574) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 1-butan-2-yl-3-methylindole-4-carboxylic acid.

Molecular Properties

Compound Name1-butan-2-yl-3-methylindole-4-carboxylic acid
PubChem CID123148574
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name1-butan-2-yl-3-methylindole-4-carboxylic acid
SMILESCCC(C)n1cc(C)c2c(C(=O)O)cccc21
InChIInChI=1S/C14H17NO2/c1-4-10(3)15-8-9(2)13-11(14(16)17)6-5-7-12(13)15/h5-8,10H,4H2,1-3H3,(H,16,17)
InChIKeyCVBKZMOPXLOGOF-UHFFFAOYSA-N
XLogP3.62
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-butan-2-yl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylindole-4-carboxamide
CID 123591063
1-(3-aminopropyl)-3-methylindole-4-carboxylic acid
CID 83945721
(1-butan-2-ylindol-3-yl)-(4-methylphenyl)methanone
CID 170857237
3-(1-hydroxyethyl)-1-propylindole-4-carboxylic acid
CID 83945682
1-ethyl-3-(propan-2-ylsulfonylmethyl)indole-4-carboxylic acid
CID 117172113
3-(1-fluoroethyl)-1-methylindole-4-carboxylic acid
CID 84686515
1-methyl-3-(propan-2-yloxymethyl)indole-4-carboxylic acid
CID 117171603
1-pentan-3-ylbenzimidazole-4-carboxylic acid
CID 115542982
3-acetyl-1,2-dimethylindole-4-carboxylic acid
CID 83947145
(1-butan-2-ylindol-3-yl)-(3-fluorophenyl)methanone
CID 170857227
2-amino-3-(1-butan-2-ylindol-3-yl)propanoic acid
CID 170879782
1-(2-methylbutyl)indole-4-carboxylic acid
CID 62105505

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-methylindole-4-carboxylic acid?
The IUPAC name of 1-butan-2-yl-3-methylindole-4-carboxylic acid (CID 123148574) is 1-butan-2-yl-3-methylindole-4-carboxylic acid.
What is the SMILES notation for 1-butan-2-yl-3-methylindole-4-carboxylic acid?
The canonical SMILES for 1-butan-2-yl-3-methylindole-4-carboxylic acid is CCC(C)n1cc(C)c2c(C(=O)O)cccc21.
What is the InChIKey of 1-butan-2-yl-3-methylindole-4-carboxylic acid?
The InChIKey is CVBKZMOPXLOGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-4-10(3)15-8-9(2)13-11(14(16)17)6-5-7-12(13)15/h5-8,10H,4H2,1-3H3,(H,16,17).
What are the key properties of 1-butan-2-yl-3-methylindole-4-carboxylic acid?
1-butan-2-yl-3-methylindole-4-carboxylic acid has a molecular weight of 231.29 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-methylindole-4-carboxylic acid is sourced from PubChem (CID 123148574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).