1,3-dibutyl-6-methylindole-7-carboxylic acid

C18H25NO2 — CID 83946379

IUPAC1,3-dibutyl-6-methylindole-7-carboxylic acid
SMILESCCCCc1cn(CCCC)c2c(C(=O)O)c(C)ccc12
InChIInChI=1S/C18H25NO2/c1-4-6-8-14-12-19(11-7-5-2)17-15(14)10-9-13(3)16(17)18(20)21/h9-10,12H,4-8,11H2,1-3H3,(H,20,21)
InChIKeyRKXOVSASHRLHTD-UHFFFAOYSA-N
MW287.40 g/mol
LogP4.79
Rot. Bonds7

About 1,3-dibutyl-6-methylindole-7-carboxylic acid

1,3-dibutyl-6-methylindole-7-carboxylic acid (PubChem CID 83946379) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 1,3-dibutyl-6-methylindole-7-carboxylic acid.

Molecular Properties

Compound Name1,3-dibutyl-6-methylindole-7-carboxylic acid
PubChem CID83946379
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name1,3-dibutyl-6-methylindole-7-carboxylic acid
SMILESCCCCc1cn(CCCC)c2c(C(=O)O)c(C)ccc12
InChIInChI=1S/C18H25NO2/c1-4-6-8-14-12-19(11-7-5-2)17-15(14)10-9-13(3)16(17)18(20)21/h9-10,12H,4-8,11H2,1-3H3,(H,20,21)
InChIKeyRKXOVSASHRLHTD-UHFFFAOYSA-N
XLogP4.79
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-aminopropyl)-1-(3-hydroxypropyl)-6-methylindole-7-carboxylic acid
CID 83946411
3-(2-aminoethyl)-1-ethyl-6-methylindole-7-carboxylic acid
CID 83946328
1-(3-hydroxypropyl)-3,6-dimethylindole-7-carboxylic acid
CID 83946407
3-(3-hydroxypropyl)-1,6-dimethylindole-7-carboxylic acid
CID 83946348
1-butyl-2,3,6-trimethylindole-7-carboxylic acid
CID 83964750
1-ethyl-3,6-dimethylindole-7-carboxylic acid
CID 83946322
1-butyl-3-ethyl-2,6-dimethylindole-7-carboxylic acid
CID 83964747
1,3-dibutyl-7-tert-butylindole-5-carboxylic acid
CID 83945621
1-(3-aminopropyl)-3-butyl-2,6-dimethylindole-7-carboxylic acid
CID 83964774
3-butyl-1-propylindole-6-carboxylic acid
CID 83946604
3-(3-butyl-6-chloro-7-methylindol-1-yl)propan-1-ol
CID 83945163
1-(2-aminoethyl)-3-(1-hydroxyethyl)-6-methylindole-7-carboxylic acid
CID 83946424

Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-6-methylindole-7-carboxylic acid?
The IUPAC name of 1,3-dibutyl-6-methylindole-7-carboxylic acid (CID 83946379) is 1,3-dibutyl-6-methylindole-7-carboxylic acid.
What is the SMILES notation for 1,3-dibutyl-6-methylindole-7-carboxylic acid?
The canonical SMILES for 1,3-dibutyl-6-methylindole-7-carboxylic acid is CCCCc1cn(CCCC)c2c(C(=O)O)c(C)ccc12.
What is the InChIKey of 1,3-dibutyl-6-methylindole-7-carboxylic acid?
The InChIKey is RKXOVSASHRLHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-4-6-8-14-12-19(11-7-5-2)17-15(14)10-9-13(3)16(17)18(20)21/h9-10,12H,4-8,11H2,1-3H3,(H,20,21).
What are the key properties of 1,3-dibutyl-6-methylindole-7-carboxylic acid?
1,3-dibutyl-6-methylindole-7-carboxylic acid has a molecular weight of 287.40 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-6-methylindole-7-carboxylic acid is sourced from PubChem (CID 83946379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).