3,7-dimethyl-1-propylindole-2-carboxylic acid

C14H17NO2 — CID 83969429

IUPAC3,7-dimethyl-1-propylindole-2-carboxylic acid
SMILESCCCn1c(C(=O)O)c(C)c2cccc(C)c21
InChIInChI=1S/C14H17NO2/c1-4-8-15-12-9(2)6-5-7-11(12)10(3)13(15)14(16)17/h5-7H,4,8H2,1-3H3,(H,16,17)
InChIKeyZQSFSCLASPRMDA-UHFFFAOYSA-N
MW231.29 g/mol
LogP3.37
Rot. Bonds3

About 3,7-dimethyl-1-propylindole-2-carboxylic acid

3,7-dimethyl-1-propylindole-2-carboxylic acid (PubChem CID 83969429) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 3,7-dimethyl-1-propylindole-2-carboxylic acid.

Molecular Properties

Compound Name3,7-dimethyl-1-propylindole-2-carboxylic acid
PubChem CID83969429
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name3,7-dimethyl-1-propylindole-2-carboxylic acid
SMILESCCCn1c(C(=O)O)c(C)c2cccc(C)c21
InChIInChI=1S/C14H17NO2/c1-4-8-15-12-9(2)6-5-7-11(12)10(3)13(15)14(16)17/h5-7H,4,8H2,1-3H3,(H,16,17)
InChIKeyZQSFSCLASPRMDA-UHFFFAOYSA-N
XLogP3.37
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 53.37
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

2-chloro-7-methyl-1-propylindole-3-carboxylic acid
CID 82268650
7-cyano-1-ethyl-3-methylindole-2-carboxylic acid
CID 105485401
N-[(2R)-1-amino-1-oxobutan-2-yl]-N,1,3,7-tetramethylindole-2-carboxamide
CID 126426807
7-fluoro-1,3-dimethylindole-2-carboxylic acid
CID 82492326
8-methyl-4-oxo-1-propylquinoline-3-carboxylic acid
CID 53269520
7-chloro-3-methyl-1-prop-2-enylindole-2-carboxylic acid
CID 83969443
1-butyl-2,3-dimethylindole-7-carboxylic acid
CID 83963647
7-fluoro-1-[(4-fluorophenyl)methyl]-3-methylindole-2-carboxylic acid
CID 83969461
2-(2,3,7-trimethylindol-1-yl)ethanamine
CID 82491683
3-methoxy-1-propylindole-2-carboxylic acid
CID 154108725
2-chloro-1-(2-methoxyethyl)-7-methylindole-3-carboxylic acid
CID 82268674
2-chloro-7-methyl-1-propylindole-3-carbonitrile
CID 82268652

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-propylindole-2-carboxylic acid?
The IUPAC name of 3,7-dimethyl-1-propylindole-2-carboxylic acid (CID 83969429) is 3,7-dimethyl-1-propylindole-2-carboxylic acid.
What is the SMILES notation for 3,7-dimethyl-1-propylindole-2-carboxylic acid?
The canonical SMILES for 3,7-dimethyl-1-propylindole-2-carboxylic acid is CCCn1c(C(=O)O)c(C)c2cccc(C)c21.
What is the InChIKey of 3,7-dimethyl-1-propylindole-2-carboxylic acid?
The InChIKey is ZQSFSCLASPRMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-4-8-15-12-9(2)6-5-7-11(12)10(3)13(15)14(16)17/h5-7H,4,8H2,1-3H3,(H,16,17).
What are the key properties of 3,7-dimethyl-1-propylindole-2-carboxylic acid?
3,7-dimethyl-1-propylindole-2-carboxylic acid has a molecular weight of 231.29 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-propylindole-2-carboxylic acid is sourced from PubChem (CID 83969429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).