3-formyl-5-methyl-1-propylindole-6-carboxylic acid

C14H15NO3 — CID 83947002

IUPAC3-formyl-5-methyl-1-propylindole-6-carboxylic acid
SMILESCCCn1cc(C=O)c2cc(C)c(C(=O)O)cc21
InChIInChI=1S/C14H15NO3/c1-3-4-15-7-10(8-16)12-5-9(2)11(14(17)18)6-13(12)15/h5-8H,3-4H2,1-2H3,(H,17,18)
InChIKeyFOBWQBXHIWXJGP-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.87
Rot. Bonds4

About 3-formyl-5-methyl-1-propylindole-6-carboxylic acid

3-formyl-5-methyl-1-propylindole-6-carboxylic acid (PubChem CID 83947002) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-formyl-5-methyl-1-propylindole-6-carboxylic acid.

Molecular Properties

Compound Name3-formyl-5-methyl-1-propylindole-6-carboxylic acid
PubChem CID83947002
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name3-formyl-5-methyl-1-propylindole-6-carboxylic acid
SMILESCCCn1cc(C=O)c2cc(C)c(C(=O)O)cc21
InChIInChI=1S/C14H15NO3/c1-3-4-15-7-10(8-16)12-5-9(2)11(14(17)18)6-13(12)15/h5-8H,3-4H2,1-2H3,(H,17,18)
InChIKeyFOBWQBXHIWXJGP-UHFFFAOYSA-N
XLogP2.87
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-formyl-1-(3-hydroxypropyl)-5-methylindole-6-carboxylic acid
CID 83947017
3-formyl-1,5-dimethylindole-6-carboxylic acid
CID 83946997
3-formyl-5-methyl-1-propylindole-7-carboxylic acid
CID 83947946
5-fluoro-1-propylindole-3-carbaldehyde
CID 25219839
1-(2-hydroxyethyl)-5,6-dimethylindole-3-carboxylic acid
CID 83947394
3-acetyl-1-(3-hydroxypropyl)-5-methylindole-6-carboxylic acid
CID 83947015
1-butyl-5-methyl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid
CID 83947013
3-methyl-1-propylindole-5-carboxylic acid
CID 83945011
1-(3-aminopropyl)-5-methyl-3-propan-2-ylindole-6-carboxylic acid
CID 83963567
6-methoxy-1-propylindole-3-carboxylic acid
CID 53418823
3-butyl-1-(2-hydroxyethyl)-6-methylindole-5-carboxylic acid
CID 83963392
7-bromo-4-oxo-1-propylquinoline-3-carboxylic acid
CID 123972127

Frequently Asked Questions

What is the IUPAC name of 3-formyl-5-methyl-1-propylindole-6-carboxylic acid?
The IUPAC name of 3-formyl-5-methyl-1-propylindole-6-carboxylic acid (CID 83947002) is 3-formyl-5-methyl-1-propylindole-6-carboxylic acid.
What is the SMILES notation for 3-formyl-5-methyl-1-propylindole-6-carboxylic acid?
The canonical SMILES for 3-formyl-5-methyl-1-propylindole-6-carboxylic acid is CCCn1cc(C=O)c2cc(C)c(C(=O)O)cc21.
What is the InChIKey of 3-formyl-5-methyl-1-propylindole-6-carboxylic acid?
The InChIKey is FOBWQBXHIWXJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-3-4-15-7-10(8-16)12-5-9(2)11(14(17)18)6-13(12)15/h5-8H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 3-formyl-5-methyl-1-propylindole-6-carboxylic acid?
3-formyl-5-methyl-1-propylindole-6-carboxylic acid has a molecular weight of 245.28 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-5-methyl-1-propylindole-6-carboxylic acid is sourced from PubChem (CID 83947002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).