3-butyl-1,4,7-trimethylindole-5-carboxylic acid

C16H21NO2 — CID 83946898

IUPAC3-butyl-1,4,7-trimethylindole-5-carboxylic acid
SMILESCCCCc1cn(C)c2c(C)cc(C(=O)O)c(C)c12
InChIInChI=1S/C16H21NO2/c1-5-6-7-12-9-17(4)15-10(2)8-13(16(18)19)11(3)14(12)15/h8-9H,5-7H2,1-4H3,(H,18,19)
InChIKeyXOIAMGSORGOADN-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.84
Rot. Bonds4

About 3-butyl-1,4,7-trimethylindole-5-carboxylic acid

3-butyl-1,4,7-trimethylindole-5-carboxylic acid (PubChem CID 83946898) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-butyl-1,4,7-trimethylindole-5-carboxylic acid.

Molecular Properties

Compound Name3-butyl-1,4,7-trimethylindole-5-carboxylic acid
PubChem CID83946898
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name3-butyl-1,4,7-trimethylindole-5-carboxylic acid
SMILESCCCCc1cn(C)c2c(C)cc(C(=O)O)c(C)c12
InChIInChI=1S/C16H21NO2/c1-5-6-7-12-9-17(4)15-10(2)8-13(16(18)19)11(3)14(12)15/h8-9H,5-7H2,1-4H3,(H,18,19)
InChIKeyXOIAMGSORGOADN-UHFFFAOYSA-N
XLogP3.84
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 ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,3-bis(2-aminoethyl)-4,7-dimethylindole-5-carboxylic acid
CID 83963375
1-(3-aminopropyl)-3-ethyl-4,7-dimethylindole-5-carboxylic acid
CID 83963356
4,5-dibutylphthalic acid
CID 57316661
1-butyl-4,7-dimethylindole-5-carboxylic acid
CID 83946924
4,6-dibutylbenzene-1,3-dicarboxylic acid
CID 139637590
3-butyl-1-methyl-7-propan-2-ylindole-5-carboxylic acid
CID 83945764
3-butyl-5-methyl-1-propan-2-ylindole-6-carboxylic acid
CID 83963529
3-butyl-1-(2-hydroxyethyl)-6-methylindole-5-carboxylic acid
CID 83963392
1,6-dimethyl-3-propylindole-5-carboxylic acid
CID 83963400
lithium;hydride;2,4,5-tributylbenzoic acid
CID 173424701
3-(3-hydroxypropyl)-1,6-dimethylindole-7-carboxylic acid
CID 83946348
3-(1-hydroxyethyl)-1-(2-hydroxyethyl)-4,7-dimethylindole-5-carboxylic acid
CID 83946883

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1,4,7-trimethylindole-5-carboxylic acid?
The IUPAC name of 3-butyl-1,4,7-trimethylindole-5-carboxylic acid (CID 83946898) is 3-butyl-1,4,7-trimethylindole-5-carboxylic acid.
What is the SMILES notation for 3-butyl-1,4,7-trimethylindole-5-carboxylic acid?
The canonical SMILES for 3-butyl-1,4,7-trimethylindole-5-carboxylic acid is CCCCc1cn(C)c2c(C)cc(C(=O)O)c(C)c12.
What is the InChIKey of 3-butyl-1,4,7-trimethylindole-5-carboxylic acid?
The InChIKey is XOIAMGSORGOADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-5-6-7-12-9-17(4)15-10(2)8-13(16(18)19)11(3)14(12)15/h8-9H,5-7H2,1-4H3,(H,18,19).
What are the key properties of 3-butyl-1,4,7-trimethylindole-5-carboxylic acid?
3-butyl-1,4,7-trimethylindole-5-carboxylic acid has a molecular weight of 259.35 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1,4,7-trimethylindole-5-carboxylic acid is sourced from PubChem (CID 83946898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).