3-methyl-1-propylindole-5-carboxylic acid

C13H15NO2 — CID 83945011

IUPAC3-methyl-1-propylindole-5-carboxylic acid
SMILESCCCn1cc(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C13H15NO2/c1-3-6-14-8-9(2)11-7-10(13(15)16)4-5-12(11)14/h4-5,7-8H,3,6H2,1-2H3,(H,15,16)
InChIKeyWBTDZZNYUSYZEA-UHFFFAOYSA-N
MW217.27 g/mol
LogP3.06
Rot. Bonds3

About 3-methyl-1-propylindole-5-carboxylic acid

3-methyl-1-propylindole-5-carboxylic acid (PubChem CID 83945011) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-methyl-1-propylindole-5-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-propylindole-5-carboxylic acid
PubChem CID83945011
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name3-methyl-1-propylindole-5-carboxylic acid
SMILESCCCn1cc(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C13H15NO2/c1-3-6-14-8-9(2)11-7-10(13(15)16)4-5-12(11)14/h4-5,7-8H,3,6H2,1-2H3,(H,15,16)
InChIKeyWBTDZZNYUSYZEA-UHFFFAOYSA-N
XLogP3.06
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-butyl-3-methylindole-5-carboxylic acid
CID 83946820
1-(2-hydroxyethyl)-3-methylindole-5-carboxylic acid
CID 83963535
3-(1-hydroxyethyl)-1-propylindole-5-carboxylic acid
CID 83945010
3,7-dimethyl-1-propylindole-5-carboxylic acid
CID 83945963
1-(2-aminoethyl)-3-methylindole-6-carboxylic acid
CID 83946650
3-butyl-1-propylindole-6-carboxylic acid
CID 83946604
1-(2-cyclohexylethyl)-3-methylindole-6-carboxylic acid
CID 56631463
1-ethyl-3-(methylsulfanylmethyl)indole-5-carboxylic acid
CID 117175786
3-(5-bromo-3-methylindol-1-yl)propanoic acid
CID 82502249
9-[6-(3,6-dicarboxycarbazol-9-yl)hexyl]carbazole-3,6-dicarboxylic acid
CID 53342508
1-propyl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid
CID 83948084
1-(2-methoxyethyl)-3-propan-2-ylindole-5-carboxylic acid
CID 145363422

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-propylindole-5-carboxylic acid?
The IUPAC name of 3-methyl-1-propylindole-5-carboxylic acid (CID 83945011) is 3-methyl-1-propylindole-5-carboxylic acid.
What is the SMILES notation for 3-methyl-1-propylindole-5-carboxylic acid?
The canonical SMILES for 3-methyl-1-propylindole-5-carboxylic acid is CCCn1cc(C)c2cc(C(=O)O)ccc21.
What is the InChIKey of 3-methyl-1-propylindole-5-carboxylic acid?
The InChIKey is WBTDZZNYUSYZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-3-6-14-8-9(2)11-7-10(13(15)16)4-5-12(11)14/h4-5,7-8H,3,6H2,1-2H3,(H,15,16).
What are the key properties of 3-methyl-1-propylindole-5-carboxylic acid?
3-methyl-1-propylindole-5-carboxylic acid has a molecular weight of 217.27 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-propylindole-5-carboxylic acid is sourced from PubChem (CID 83945011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).