3-butyl-1-ethyl-2-methylindole-4-carboxylic acid

C16H21NO2 — CID 83963981

IUPAC3-butyl-1-ethyl-2-methylindole-4-carboxylic acid
SMILESCCCCc1c(C)n(CC)c2cccc(C(=O)O)c12
InChIInChI=1S/C16H21NO2/c1-4-6-8-12-11(3)17(5-2)14-10-7-9-13(15(12)14)16(18)19/h7,9-10H,4-6,8H2,1-3H3,(H,18,19)
InChIKeyLQYVBAMEXZSPKS-UHFFFAOYSA-N
MW259.35 g/mol
LogP4.01
Rot. Bonds5

About 3-butyl-1-ethyl-2-methylindole-4-carboxylic acid

3-butyl-1-ethyl-2-methylindole-4-carboxylic acid (PubChem CID 83963981) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-butyl-1-ethyl-2-methylindole-4-carboxylic acid.

Molecular Properties

Compound Name3-butyl-1-ethyl-2-methylindole-4-carboxylic acid
PubChem CID83963981
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name3-butyl-1-ethyl-2-methylindole-4-carboxylic acid
SMILESCCCCc1c(C)n(CC)c2cccc(C(=O)O)c12
InChIInChI=1S/C16H21NO2/c1-4-6-8-12-11(3)17(5-2)14-10-7-9-13(15(12)14)16(18)19/h7,9-10H,4-6,8H2,1-3H3,(H,18,19)
InChIKeyLQYVBAMEXZSPKS-UHFFFAOYSA-N
XLogP4.01
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-aminopropyl)-2-methyl-3-(2-pyrrolidin-1-ylethyl)indole-4-carboxylic acid
CID 83947165
1-(3-aminopropyl)-3-butyl-2-methylindole-7-carboxylic acid
CID 83963670
9-ethyl-5-methylcarbazole-4-carboxamide
CID 59934194
2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193
3-(1-ethyl-2-methylindol-3-yl)phthalic acid
CID 174459470
1-(3-hydroxypropyl)-2-methyl-3-propan-2-ylindole-4-carboxylic acid
CID 83964043
3-fluoro-2-pentylbenzoic acid
CID 173336327
2-butyl-3-(2,2-dihydroxyethoxycarbonyl)benzoic acid
CID 70549014
1-(3-aminopropyl)-2-methyl-3-propan-2-ylindole-4-carboxylic acid
CID 83964053
3-butyl-2-hydroxybenzoic acid
CID 18681512
2-ethyl-3-methylindazole-4-carboxylic acid
CID 84721848
1-butyl-2,3-dimethylindole-7-carboxylic acid
CID 83963647

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-ethyl-2-methylindole-4-carboxylic acid?
The IUPAC name of 3-butyl-1-ethyl-2-methylindole-4-carboxylic acid (CID 83963981) is 3-butyl-1-ethyl-2-methylindole-4-carboxylic acid.
What is the SMILES notation for 3-butyl-1-ethyl-2-methylindole-4-carboxylic acid?
The canonical SMILES for 3-butyl-1-ethyl-2-methylindole-4-carboxylic acid is CCCCc1c(C)n(CC)c2cccc(C(=O)O)c12.
What is the InChIKey of 3-butyl-1-ethyl-2-methylindole-4-carboxylic acid?
The InChIKey is LQYVBAMEXZSPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-4-6-8-12-11(3)17(5-2)14-10-7-9-13(15(12)14)16(18)19/h7,9-10H,4-6,8H2,1-3H3,(H,18,19).
What are the key properties of 3-butyl-1-ethyl-2-methylindole-4-carboxylic acid?
3-butyl-1-ethyl-2-methylindole-4-carboxylic acid has a molecular weight of 259.35 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-ethyl-2-methylindole-4-carboxylic acid is sourced from PubChem (CID 83963981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).