5,6-dihydroxy-3-methyl-4-propyl-1H-indole-2-carboxylic acid

C13H15NO4 — CID 131886085

IUPAC5,6-dihydroxy-3-methyl-4-propyl-1H-indole-2-carboxylic acid
SMILESCCCc1c(O)c(O)cc2[nH]c(C(=O)O)c(C)c12
InChIInChI=1S/C13H15NO4/c1-3-4-7-10-6(2)11(13(17)18)14-8(10)5-9(15)12(7)16/h5,14-16H,3-4H2,1-2H3,(H,17,18)
InChIKeyWINPPPVWSXNDTJ-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.54
Rot. Bonds3

About 5,6-dihydroxy-3-methyl-4-propyl-1H-indole-2-carboxylic acid

5,6-dihydroxy-3-methyl-4-propyl-1H-indole-2-carboxylic acid (PubChem CID 131886085) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 5,6-dihydroxy-3-methyl-4-propyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5,6-dihydroxy-3-methyl-4-propyl-1H-indole-2-carboxylic acid
PubChem CID131886085
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name5,6-dihydroxy-3-methyl-4-propyl-1H-indole-2-carboxylic acid
SMILESCCCc1c(O)c(O)cc2[nH]c(C(=O)O)c(C)c12
InChIInChI=1S/C13H15NO4/c1-3-4-7-10-6(2)11(13(17)18)14-8(10)5-9(15)12(7)16/h5,14-16H,3-4H2,1-2H3,(H,17,18)
InChIKeyWINPPPVWSXNDTJ-UHFFFAOYSA-N
XLogP2.54
TPSA93.55 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-decyl-5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid
CID 71332077
3-ethyl-4,6-dimethyl-1H-indole-2-carboxylic acid
CID 84622568
5-ethyl-2-methyl-3-propylbenzene-1,4-diol
CID 139946402
2,3-dihydroxy-5,6-dioctylbenzoic acid
CID 87859104
3,4,5-trihydroxy-2-propylbenzenecarboperoxoic acid
CID 174626963
4,5-dipropyl-1H-pyrrole-2,3-dicarboxylic acid
CID 70349583
2-methyl-3-propyl-1H-indole-4-carboxylic acid
CID 83964335
3-fluoro-5-tetradecyl-1H-pyrrole-2-carboxylic acid
CID 142604481
5-methyl-2-propylbenzene-1,3-diol
CID 12529753
5-butyl-4-pentyl-3-propylbenzene-1,2-diol
CID 87874763
5-fluoro-3-methyl-1H-indole-2-carboxylic acid
CID 1132967
2,3,4,5-tetrahydroxy-6-propylbenzoic acid
CID 90254903

Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-3-methyl-4-propyl-1H-indole-2-carboxylic acid?
The IUPAC name of 5,6-dihydroxy-3-methyl-4-propyl-1H-indole-2-carboxylic acid (CID 131886085) is 5,6-dihydroxy-3-methyl-4-propyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5,6-dihydroxy-3-methyl-4-propyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 5,6-dihydroxy-3-methyl-4-propyl-1H-indole-2-carboxylic acid is CCCc1c(O)c(O)cc2[nH]c(C(=O)O)c(C)c12.
What is the InChIKey of 5,6-dihydroxy-3-methyl-4-propyl-1H-indole-2-carboxylic acid?
The InChIKey is WINPPPVWSXNDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-3-4-7-10-6(2)11(13(17)18)14-8(10)5-9(15)12(7)16/h5,14-16H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 5,6-dihydroxy-3-methyl-4-propyl-1H-indole-2-carboxylic acid?
5,6-dihydroxy-3-methyl-4-propyl-1H-indole-2-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 2.54, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-3-methyl-4-propyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 131886085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).