3-formyl-2,5-dimethyl-1-propylindole-7-carboxylic acid

C15H17NO3 — CID 83947261

IUPAC3-formyl-2,5-dimethyl-1-propylindole-7-carboxylic acid
SMILESCCCn1c(C)c(C=O)c2cc(C)cc(C(=O)O)c21
InChIInChI=1S/C15H17NO3/c1-4-5-16-10(3)13(8-17)11-6-9(2)7-12(14(11)16)15(18)19/h6-8H,4-5H2,1-3H3,(H,18,19)
InChIKeyXCFYLNOLANCSFX-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.18
Rot. Bonds4

About 3-formyl-2,5-dimethyl-1-propylindole-7-carboxylic acid

3-formyl-2,5-dimethyl-1-propylindole-7-carboxylic acid (PubChem CID 83947261) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-formyl-2,5-dimethyl-1-propylindole-7-carboxylic acid.

Molecular Properties

Compound Name3-formyl-2,5-dimethyl-1-propylindole-7-carboxylic acid
PubChem CID83947261
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name3-formyl-2,5-dimethyl-1-propylindole-7-carboxylic acid
SMILESCCCn1c(C)c(C=O)c2cc(C)cc(C(=O)O)c21
InChIInChI=1S/C15H17NO3/c1-4-5-16-10(3)13(8-17)11-6-9(2)7-12(14(11)16)15(18)19/h6-8H,4-5H2,1-3H3,(H,18,19)
InChIKeyXCFYLNOLANCSFX-UHFFFAOYSA-N
XLogP3.18
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.18
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

1-ethyl-3-formyl-2,5-dimethylindole-7-carboxylic acid
CID 83947250
2,3,5-trimethyl-1-propylindole-7-carboxylic acid
CID 83964415
3-formyl-2,7-dimethyl-1-propylindole-5-carboxylic acid
CID 83947234
3-formyl-5-methyl-1-propylindole-7-carboxylic acid
CID 83947946
5-ethyl-3-formyl-2-methyl-1-propan-2-ylindole-7-carboxylic acid
CID 83947294
1-butyl-3-formyl-2-methyl-7-propan-2-ylindole-5-carboxylic acid
CID 83947184
1-butyl-3-formyl-2-methylindole-5-carboxylic acid
CID 83947383
3-acetyl-5-tert-butyl-2-methyl-1-propylindole-7-carboxylic acid
CID 83947070
1-(3-hydroxypropyl)-2,5-dimethyl-3-propan-2-ylindole-7-carboxylic acid
CID 83964458
1-ethyl-3-(1-hydroxyethyl)-2,5-dimethylindole-7-carboxylic acid
CID 83964382
3-(2-aminoethyl)-1-ethyl-2,5-dimethylindole-7-carboxylic acid
CID 83964390
1-(3-aminopropyl)-3-(1-hydroxyethyl)-2,5-dimethylindole-7-carboxylic acid
CID 83964464

Frequently Asked Questions

What is the IUPAC name of 3-formyl-2,5-dimethyl-1-propylindole-7-carboxylic acid?
The IUPAC name of 3-formyl-2,5-dimethyl-1-propylindole-7-carboxylic acid (CID 83947261) is 3-formyl-2,5-dimethyl-1-propylindole-7-carboxylic acid.
What is the SMILES notation for 3-formyl-2,5-dimethyl-1-propylindole-7-carboxylic acid?
The canonical SMILES for 3-formyl-2,5-dimethyl-1-propylindole-7-carboxylic acid is CCCn1c(C)c(C=O)c2cc(C)cc(C(=O)O)c21.
What is the InChIKey of 3-formyl-2,5-dimethyl-1-propylindole-7-carboxylic acid?
The InChIKey is XCFYLNOLANCSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-4-5-16-10(3)13(8-17)11-6-9(2)7-12(14(11)16)15(18)19/h6-8H,4-5H2,1-3H3,(H,18,19).
What are the key properties of 3-formyl-2,5-dimethyl-1-propylindole-7-carboxylic acid?
3-formyl-2,5-dimethyl-1-propylindole-7-carboxylic acid has a molecular weight of 259.31 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-2,5-dimethyl-1-propylindole-7-carboxylic acid is sourced from PubChem (CID 83947261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).