3-butyl-1-propylindole-6-carboxylic acid

C16H21NO2 — CID 83946604

IUPAC3-butyl-1-propylindole-6-carboxylic acid
SMILESCCCCc1cn(CCC)c2cc(C(=O)O)ccc12
InChIInChI=1S/C16H21NO2/c1-3-5-6-13-11-17(9-4-2)15-10-12(16(18)19)7-8-14(13)15/h7-8,10-11H,3-6,9H2,1-2H3,(H,18,19)
InChIKeyVIYVWOXLKWWZOR-UHFFFAOYSA-N
MW259.35 g/mol
LogP4.09
Rot. Bonds6

About 3-butyl-1-propylindole-6-carboxylic acid

3-butyl-1-propylindole-6-carboxylic acid (PubChem CID 83946604) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-butyl-1-propylindole-6-carboxylic acid.

Molecular Properties

Compound Name3-butyl-1-propylindole-6-carboxylic acid
PubChem CID83946604
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name3-butyl-1-propylindole-6-carboxylic acid
SMILESCCCCc1cn(CCC)c2cc(C(=O)O)ccc12
InChIInChI=1S/C16H21NO2/c1-3-5-6-13-11-17(9-4-2)15-10-12(16(18)19)7-8-14(13)15/h7-8,10-11H,3-6,9H2,1-2H3,(H,18,19)
InChIKeyVIYVWOXLKWWZOR-UHFFFAOYSA-N
XLogP4.09
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-propyl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid
CID 83948084
1-butyl-3-(2-piperazin-1-ylethyl)indole-6-carboxylic acid
CID 83948094
2-[1-(2-aminoethyl)-3-butylpyrrolo[3,2-c]pyridin-6-yl]pyridine-4-carboxylic acid
CID 135308397
3-butyl-1-(2-hydroxyethyl)-6-methylindole-5-carboxylic acid
CID 83963392
3-methyl-1-propylindole-5-carboxylic acid
CID 83945011
1-(2-aminoethyl)-3-methylindole-6-carboxylic acid
CID 83946650
1-butyl-3-methylindole-5-carboxylic acid
CID 83946820
2-(3-butyl-6-methoxyindol-1-yl)ethanamine
CID 83948678
3-(3-butyl-6-chloroindol-1-yl)propan-1-amine
CID 83948692
1-ethyl-3-(propan-2-yloxymethyl)indole-6-carboxylic acid
CID 117179186
1-ethyl-3-[(propan-2-ylamino)methyl]indole-6-carboxylic acid
CID 117179185
3-(1-hydroxyethyl)-1-propylindole-5-carboxylic acid
CID 83945010

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-propylindole-6-carboxylic acid?
The IUPAC name of 3-butyl-1-propylindole-6-carboxylic acid (CID 83946604) is 3-butyl-1-propylindole-6-carboxylic acid.
What is the SMILES notation for 3-butyl-1-propylindole-6-carboxylic acid?
The canonical SMILES for 3-butyl-1-propylindole-6-carboxylic acid is CCCCc1cn(CCC)c2cc(C(=O)O)ccc12.
What is the InChIKey of 3-butyl-1-propylindole-6-carboxylic acid?
The InChIKey is VIYVWOXLKWWZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-3-5-6-13-11-17(9-4-2)15-10-12(16(18)19)7-8-14(13)15/h7-8,10-11H,3-6,9H2,1-2H3,(H,18,19).
What are the key properties of 3-butyl-1-propylindole-6-carboxylic acid?
3-butyl-1-propylindole-6-carboxylic acid has a molecular weight of 259.35 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-propylindole-6-carboxylic acid is sourced from PubChem (CID 83946604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).