2-methyl-3-propyl-1H-indole-4-carboxylic acid

C13H15NO2 — CID 83964335

IUPAC2-methyl-3-propyl-1H-indole-4-carboxylic acid
SMILESCCCc1c(C)[nH]c2cccc(C(=O)O)c12
InChIInChI=1S/C13H15NO2/c1-3-5-9-8(2)14-11-7-4-6-10(12(9)11)13(15)16/h4,6-7,14H,3,5H2,1-2H3,(H,15,16)
InChIKeyKEPMPZFEWFFTEI-UHFFFAOYSA-N
MW217.27 g/mol
LogP3.13
Rot. Bonds3

About 2-methyl-3-propyl-1H-indole-4-carboxylic acid

2-methyl-3-propyl-1H-indole-4-carboxylic acid (PubChem CID 83964335) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-methyl-3-propyl-1H-indole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-propyl-1H-indole-4-carboxylic acid
PubChem CID83964335
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name2-methyl-3-propyl-1H-indole-4-carboxylic acid
SMILESCCCc1c(C)[nH]c2cccc(C(=O)O)c12
InChIInChI=1S/C13H15NO2/c1-3-5-9-8(2)14-11-7-4-6-10(12(9)11)13(15)16/h4,6-7,14H,3,5H2,1-2H3,(H,15,16)
InChIKeyKEPMPZFEWFFTEI-UHFFFAOYSA-N
XLogP3.13
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1H-indole-2,3,4-tricarboxylic acid
CID 150336310
3-[2-(dimethylamino)ethyl]-2-(trifluoromethyl)-1H-indole-4-carboxylic acid
CID 166008129
2-methyl-3-propyl-1H-quinolin-4-one
CID 826058
2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193
3-(ethylsulfonylmethyl)-1H-indole-4-carboxylic acid
CID 117171550
1,2-dimethyl-3-propylindole-7-carboxylic acid
CID 83963608
2,3-dimethyl-1H-indole-4-carbohydrazide
CID 138755314
2-(2,4-dimethyl-1H-indol-3-yl)-1H-pyrrole-3-carboxylic acid
CID 82381368
sodium 3-carboxy-2-heptylphenolate
CID 101311071
4-ethyl-2-methyl-1H-indole-3-carbaldehyde
CID 88756486
2-(aminomethyl)-3-(4-bromo-2-methyl-1H-indol-3-yl)propanoic acid
CID 153346410
decane;phthalic acid
CID 158763790

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-propyl-1H-indole-4-carboxylic acid?
The IUPAC name of 2-methyl-3-propyl-1H-indole-4-carboxylic acid (CID 83964335) is 2-methyl-3-propyl-1H-indole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-3-propyl-1H-indole-4-carboxylic acid?
The canonical SMILES for 2-methyl-3-propyl-1H-indole-4-carboxylic acid is CCCc1c(C)[nH]c2cccc(C(=O)O)c12.
What is the InChIKey of 2-methyl-3-propyl-1H-indole-4-carboxylic acid?
The InChIKey is KEPMPZFEWFFTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-3-5-9-8(2)14-11-7-4-6-10(12(9)11)13(15)16/h4,6-7,14H,3,5H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-3-propyl-1H-indole-4-carboxylic acid?
2-methyl-3-propyl-1H-indole-4-carboxylic acid has a molecular weight of 217.27 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-propyl-1H-indole-4-carboxylic acid is sourced from PubChem (CID 83964335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).