3-formyl-1-(3-hydroxypropyl)-5-methylindole-6-carboxylic acid

C14H15NO4 — CID 83947017

IUPAC3-formyl-1-(3-hydroxypropyl)-5-methylindole-6-carboxylic acid
SMILESCc1cc2c(C=O)cn(CCCO)c2cc1C(=O)O
InChIInChI=1S/C14H15NO4/c1-9-5-12-10(8-17)7-15(3-2-4-16)13(12)6-11(9)14(18)19/h5-8,16H,2-4H2,1H3,(H,18,19)
InChIKeyDLUWGXJJXJMMEW-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.84
Rot. Bonds5

About 3-formyl-1-(3-hydroxypropyl)-5-methylindole-6-carboxylic acid

3-formyl-1-(3-hydroxypropyl)-5-methylindole-6-carboxylic acid (PubChem CID 83947017) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-formyl-1-(3-hydroxypropyl)-5-methylindole-6-carboxylic acid.

Molecular Properties

Compound Name3-formyl-1-(3-hydroxypropyl)-5-methylindole-6-carboxylic acid
PubChem CID83947017
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name3-formyl-1-(3-hydroxypropyl)-5-methylindole-6-carboxylic acid
SMILESCc1cc2c(C=O)cn(CCCO)c2cc1C(=O)O
InChIInChI=1S/C14H15NO4/c1-9-5-12-10(8-17)7-15(3-2-4-16)13(12)6-11(9)14(18)19/h5-8,16H,2-4H2,1H3,(H,18,19)
InChIKeyDLUWGXJJXJMMEW-UHFFFAOYSA-N
XLogP1.84
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-formyl-5-methyl-1-propylindole-6-carboxylic acid
CID 83947002
3-formyl-1,5-dimethylindole-6-carboxylic acid
CID 83946997
3-acetyl-1-(3-hydroxypropyl)-5-methylindole-6-carboxylic acid
CID 83947015
1-(3-hydroxypropyl)-5,6-dimethoxyindole-3-carboxylic acid
CID 83947486
1-(2-hydroxyethyl)-5,6-dimethylindole-3-carboxylic acid
CID 83947394
1-(3-hydroxypropyl)-6-methyl-3-(2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid
CID 83946979
1-(3-aminopropyl)-5-methyl-3-propan-2-ylindole-6-carboxylic acid
CID 83963567
3-butyl-1-(3-hydroxypropyl)-2,5-dimethylindole-6-carboxylic acid
CID 83963944
3-butyl-1-(2-hydroxyethyl)-6-methylindole-5-carboxylic acid
CID 83963392
1-butyl-5-methyl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid
CID 83947013
3-(3-aminopropyl)-1-(2-hydroxyethyl)-6-methylindole-5-carboxylic acid
CID 83963394
3-formyl-5-methyl-1-propylindole-7-carboxylic acid
CID 83947946

Frequently Asked Questions

What is the IUPAC name of 3-formyl-1-(3-hydroxypropyl)-5-methylindole-6-carboxylic acid?
The IUPAC name of 3-formyl-1-(3-hydroxypropyl)-5-methylindole-6-carboxylic acid (CID 83947017) is 3-formyl-1-(3-hydroxypropyl)-5-methylindole-6-carboxylic acid.
What is the SMILES notation for 3-formyl-1-(3-hydroxypropyl)-5-methylindole-6-carboxylic acid?
The canonical SMILES for 3-formyl-1-(3-hydroxypropyl)-5-methylindole-6-carboxylic acid is Cc1cc2c(C=O)cn(CCCO)c2cc1C(=O)O.
What is the InChIKey of 3-formyl-1-(3-hydroxypropyl)-5-methylindole-6-carboxylic acid?
The InChIKey is DLUWGXJJXJMMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-9-5-12-10(8-17)7-15(3-2-4-16)13(12)6-11(9)14(18)19/h5-8,16H,2-4H2,1H3,(H,18,19).
What are the key properties of 3-formyl-1-(3-hydroxypropyl)-5-methylindole-6-carboxylic acid?
3-formyl-1-(3-hydroxypropyl)-5-methylindole-6-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-1-(3-hydroxypropyl)-5-methylindole-6-carboxylic acid is sourced from PubChem (CID 83947017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).