1-butyl-2,3,6-trimethylindole-7-carboxylic acid

C16H21NO2 — CID 83964750

IUPAC1-butyl-2,3,6-trimethylindole-7-carboxylic acid
SMILESCCCCn1c(C)c(C)c2ccc(C)c(C(=O)O)c21
InChIInChI=1S/C16H21NO2/c1-5-6-9-17-12(4)11(3)13-8-7-10(2)14(15(13)17)16(18)19/h7-8H,5-6,9H2,1-4H3,(H,18,19)
InChIKeyPJEQGVNYBRSNDP-UHFFFAOYSA-N
MW259.35 g/mol
LogP4.06
Rot. Bonds4

About 1-butyl-2,3,6-trimethylindole-7-carboxylic acid

1-butyl-2,3,6-trimethylindole-7-carboxylic acid (PubChem CID 83964750) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-butyl-2,3,6-trimethylindole-7-carboxylic acid.

Molecular Properties

Compound Name1-butyl-2,3,6-trimethylindole-7-carboxylic acid
PubChem CID83964750
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name1-butyl-2,3,6-trimethylindole-7-carboxylic acid
SMILESCCCCn1c(C)c(C)c2ccc(C)c(C(=O)O)c21
InChIInChI=1S/C16H21NO2/c1-5-6-9-17-12(4)11(3)13-8-7-10(2)14(15(13)17)16(18)19/h7-8H,5-6,9H2,1-4H3,(H,18,19)
InChIKeyPJEQGVNYBRSNDP-UHFFFAOYSA-N
XLogP4.06
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 54.06
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)-2,3,6-trimethylindole-7-carboxylic acid
CID 83964760
1-butyl-3-ethyl-2,6-dimethylindole-7-carboxylic acid
CID 83964747
1-(3-aminopropyl)-3-butyl-2,6-dimethylindole-7-carboxylic acid
CID 83964774
1-butyl-2,3-dimethylindole-7-carboxylic acid
CID 83963647
1,3-bis(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid
CID 83964764
1-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid
CID 83964701
1,3-dibutyl-6-methylindole-7-carboxylic acid
CID 83946379
1-ethyl-3-formyl-2,6-dimethylindole-7-carboxylic acid
CID 83947324
3-(2-aminoethyl)-1-(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid
CID 83964766
1-ethyl-3,6-dimethylindole-7-carboxylic acid
CID 83946322
1-(3-hydroxypropyl)-3,6-dimethylindole-7-carboxylic acid
CID 83946407
3-(3-hydroxypropyl)-1,6-dimethylindole-7-carboxylic acid
CID 83946348

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2,3,6-trimethylindole-7-carboxylic acid?
The IUPAC name of 1-butyl-2,3,6-trimethylindole-7-carboxylic acid (CID 83964750) is 1-butyl-2,3,6-trimethylindole-7-carboxylic acid.
What is the SMILES notation for 1-butyl-2,3,6-trimethylindole-7-carboxylic acid?
The canonical SMILES for 1-butyl-2,3,6-trimethylindole-7-carboxylic acid is CCCCn1c(C)c(C)c2ccc(C)c(C(=O)O)c21.
What is the InChIKey of 1-butyl-2,3,6-trimethylindole-7-carboxylic acid?
The InChIKey is PJEQGVNYBRSNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-5-6-9-17-12(4)11(3)13-8-7-10(2)14(15(13)17)16(18)19/h7-8H,5-6,9H2,1-4H3,(H,18,19).
What are the key properties of 1-butyl-2,3,6-trimethylindole-7-carboxylic acid?
1-butyl-2,3,6-trimethylindole-7-carboxylic acid has a molecular weight of 259.35 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2,3,6-trimethylindole-7-carboxylic acid is sourced from PubChem (CID 83964750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).