1-butyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid

C17H23NO2 — CID 83944298

IUPAC1-butyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid
SMILESCCCCn1c(C)c(C(C)C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C17H23NO2/c1-5-6-9-18-12(4)16(11(2)3)14-10-13(17(19)20)7-8-15(14)18/h7-8,10-11H,5-6,9H2,1-4H3,(H,19,20)
InChIKeyRAOVICGHDPYLHY-UHFFFAOYSA-N
MW273.38 g/mol
LogP4.57
Rot. Bonds5

About 1-butyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid

1-butyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid (PubChem CID 83944298) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-butyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid.

Molecular Properties

Compound Name1-butyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid
PubChem CID83944298
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name1-butyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid
SMILESCCCCn1c(C)c(C(C)C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C17H23NO2/c1-5-6-9-18-12(4)16(11(2)3)14-10-13(17(19)20)7-8-15(14)18/h7-8,10-11H,5-6,9H2,1-4H3,(H,19,20)
InChIKeyRAOVICGHDPYLHY-UHFFFAOYSA-N
XLogP4.57
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-(3-hydroxypropyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83944307
1,3-dibutyl-2-methylindole-5-carboxylic acid
CID 83944299
1-butyl-3-formyl-2-methylindole-5-carboxylic acid
CID 83947383
9-[6-(3,6-dicarboxycarbazol-9-yl)hexyl]carbazole-3,6-dicarboxylic acid
CID 53342508
1-(3-aminopropyl)-2-methyl-3-propylindole-5-carboxylic acid
CID 83944551
1-butyl-3-methylindole-5-carboxylic acid
CID 83946820
1-(5-hydroxypentyl)-2,3-dimethylindole-5-carboxylic acid
CID 62229225
1-butyl-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 43322844
1-(3-aminopropyl)-2,5-dimethyl-3-propan-2-ylindole-6-carboxylic acid
CID 83963953
9-butyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
CID 83946769
1-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2-methylindole-5-carboxylic acid
CID 83944682
1-(3-hydroxypropyl)-2-methyl-3,7-di(propan-2-yl)indole-5-carboxylic acid
CID 83964145

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid?
The IUPAC name of 1-butyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid (CID 83944298) is 1-butyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid.
What is the SMILES notation for 1-butyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid?
The canonical SMILES for 1-butyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid is CCCCn1c(C)c(C(C)C)c2cc(C(=O)O)ccc21.
What is the InChIKey of 1-butyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid?
The InChIKey is RAOVICGHDPYLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-5-6-9-18-12(4)16(11(2)3)14-10-13(17(19)20)7-8-15(14)18/h7-8,10-11H,5-6,9H2,1-4H3,(H,19,20).
What are the key properties of 1-butyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid?
1-butyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid has a molecular weight of 273.38 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid is sourced from PubChem (CID 83944298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).