3-butyl-1-methyl-7-propan-2-ylindole-5-carboxylic acid

C17H23NO2 — CID 83945764

IUPAC3-butyl-1-methyl-7-propan-2-ylindole-5-carboxylic acid
SMILESCCCCc1cn(C)c2c(C(C)C)cc(C(=O)O)cc12
InChIInChI=1S/C17H23NO2/c1-5-6-7-12-10-18(4)16-14(11(2)3)8-13(17(19)20)9-15(12)16/h8-11H,5-7H2,1-4H3,(H,19,20)
InChIKeyLQZJGJQAJVPPHA-UHFFFAOYSA-N
MW273.38 g/mol
LogP4.34
Rot. Bonds5

About 3-butyl-1-methyl-7-propan-2-ylindole-5-carboxylic acid

3-butyl-1-methyl-7-propan-2-ylindole-5-carboxylic acid (PubChem CID 83945764) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-butyl-1-methyl-7-propan-2-ylindole-5-carboxylic acid.

Molecular Properties

Compound Name3-butyl-1-methyl-7-propan-2-ylindole-5-carboxylic acid
PubChem CID83945764
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name3-butyl-1-methyl-7-propan-2-ylindole-5-carboxylic acid
SMILESCCCCc1cn(C)c2c(C(C)C)cc(C(=O)O)cc12
InChIInChI=1S/C17H23NO2/c1-5-6-7-12-10-18(4)16-14(11(2)3)8-13(17(19)20)9-15(12)16/h8-11H,5-7H2,1-4H3,(H,19,20)
InChIKeyLQZJGJQAJVPPHA-UHFFFAOYSA-N
XLogP4.34
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 ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-methyl-3,7-di(propan-2-yl)indole-5-carboxylic acid
CID 83945763
7-methyl-1-propan-2-yl-3-propylindole-5-carboxylic acid
CID 83945974
3-butyl-1,5-di(propan-2-yl)indole-7-carboxylic acid
CID 83946264
1,3-dibutyl-7-tert-butylindole-5-carboxylic acid
CID 83945621
1-butyl-7-ethyl-3-propan-2-ylindole-5-carboxylic acid
CID 83945892
1-butyl-7-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83945985
7-ethyl-1-methyl-3-(3-piperazin-1-ylpropyl)indole-5-carboxylic acid
CID 83947882
1-butyl-3-formyl-2-methyl-7-propan-2-ylindole-5-carboxylic acid
CID 83947184
1-(3-hydroxypropyl)-3-methyl-7-propan-2-ylindole-5-carboxylic acid
CID 83945803
3-butyl-1-(3-hydroxypropyl)-5-propan-2-ylindole-7-carboxylic acid
CID 83946285
1-(3-aminopropyl)-2-methyl-7-propan-2-yl-3-propylindole-5-carboxylic acid
CID 83964163
3,7-dimethyl-1-propan-2-ylindole-5-carboxylic acid
CID 83945973

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-methyl-7-propan-2-ylindole-5-carboxylic acid?
The IUPAC name of 3-butyl-1-methyl-7-propan-2-ylindole-5-carboxylic acid (CID 83945764) is 3-butyl-1-methyl-7-propan-2-ylindole-5-carboxylic acid.
What is the SMILES notation for 3-butyl-1-methyl-7-propan-2-ylindole-5-carboxylic acid?
The canonical SMILES for 3-butyl-1-methyl-7-propan-2-ylindole-5-carboxylic acid is CCCCc1cn(C)c2c(C(C)C)cc(C(=O)O)cc12.
What is the InChIKey of 3-butyl-1-methyl-7-propan-2-ylindole-5-carboxylic acid?
The InChIKey is LQZJGJQAJVPPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-5-6-7-12-10-18(4)16-14(11(2)3)8-13(17(19)20)9-15(12)16/h8-11H,5-7H2,1-4H3,(H,19,20).
What are the key properties of 3-butyl-1-methyl-7-propan-2-ylindole-5-carboxylic acid?
3-butyl-1-methyl-7-propan-2-ylindole-5-carboxylic acid has a molecular weight of 273.38 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-methyl-7-propan-2-ylindole-5-carboxylic acid is sourced from PubChem (CID 83945764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).