1-ethyl-6-methylindole-3-carbaldehyde;1-ethyl-6-methylindole-3-carboxylic acid

C24H26N2O3 — CID 123617905

IUPAC1-ethyl-6-methylindole-3-carbaldehyde;1-ethyl-6-methylindole-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c2ccc(C)cc21.CCn1cc(C=O)c2ccc(C)cc21
InChIInChI=1S/C12H13NO2.C12H13NO/c1-3-13-7-10(12(14)15)9-5-4-8(2)6-11(9)13;1-3-13-7-10(8-14)11-5-4-9(2)6-12(11)13/h4-7H,3H2,1-2H3,(H,14,15);4-8H,3H2,1-2H3
InChIKeyBZIYXYIXNLAAJR-UHFFFAOYSA-N
MW390.48 g/mol
LogP5.45
Rot. Bonds4

About 1-ethyl-6-methylindole-3-carbaldehyde;1-ethyl-6-methylindole-3-carboxylic acid

1-ethyl-6-methylindole-3-carbaldehyde;1-ethyl-6-methylindole-3-carboxylic acid (PubChem CID 123617905) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is 1-ethyl-6-methylindole-3-carbaldehyde;1-ethyl-6-methylindole-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-6-methylindole-3-carbaldehyde;1-ethyl-6-methylindole-3-carboxylic acid
PubChem CID123617905
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name1-ethyl-6-methylindole-3-carbaldehyde;1-ethyl-6-methylindole-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c2ccc(C)cc21.CCn1cc(C=O)c2ccc(C)cc21
InChIInChI=1S/C12H13NO2.C12H13NO/c1-3-13-7-10(12(14)15)9-5-4-8(2)6-11(9)13;1-3-13-7-10(8-14)11-5-4-9(2)6-12(11)13/h4-7H,3H2,1-2H3,(H,14,15);4-8H,3H2,1-2H3
InChIKeyBZIYXYIXNLAAJR-UHFFFAOYSA-N
XLogP5.45
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.48
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-1H-indole-3-carboxylic acid
CID 33671
Methyl 1-methyl-1H-indole-3-carboxylate
CID 842006
1-Methylindole-3-carboxylic acid
CID 854040
1-Methyl-3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indole-6-carboxylic acid
CID 5327687
methyl 1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole-6-carboxylate
CID 11632670
2-(Dimethylamino)ethyl 3-(methoxycarbamoyl)pyrido[1,2-a]indole-10-carboxylate
CID 56589666
3-[2-(Dimethylamino)ethylcarbamoyl]pyrido[1,2-a]indole-10-carboxylic acid
CID 56589667
3-Cyclohexyl-1-methyl-2-phenyl-indole-6-carboxylic acid
CID 514257
3-Cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carboxylic acid
CID 514262
1H-Indole-6-carboxylic acid, 3-cyclohexyl-2-(2-pyridinyl)-
CID 514285
1-Benzyl-3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid
CID 5275440
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-pyridin-3-yl-1H-indole-6-carboxylic acid
CID 6480928

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-methylindole-3-carbaldehyde;1-ethyl-6-methylindole-3-carboxylic acid?
The IUPAC name of 1-ethyl-6-methylindole-3-carbaldehyde;1-ethyl-6-methylindole-3-carboxylic acid (CID 123617905) is 1-ethyl-6-methylindole-3-carbaldehyde;1-ethyl-6-methylindole-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-6-methylindole-3-carbaldehyde;1-ethyl-6-methylindole-3-carboxylic acid?
The canonical SMILES for 1-ethyl-6-methylindole-3-carbaldehyde;1-ethyl-6-methylindole-3-carboxylic acid is CCn1cc(C(=O)O)c2ccc(C)cc21.CCn1cc(C=O)c2ccc(C)cc21.
What is the InChIKey of 1-ethyl-6-methylindole-3-carbaldehyde;1-ethyl-6-methylindole-3-carboxylic acid?
The InChIKey is BZIYXYIXNLAAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2.C12H13NO/c1-3-13-7-10(12(14)15)9-5-4-8(2)6-11(9)13;1-3-13-7-10(8-14)11-5-4-9(2)6-12(11)13/h4-7H,3H2,1-2H3,(H,14,15);4-8H,3H2,1-2H3.
What are the key properties of 1-ethyl-6-methylindole-3-carbaldehyde;1-ethyl-6-methylindole-3-carboxylic acid?
1-ethyl-6-methylindole-3-carbaldehyde;1-ethyl-6-methylindole-3-carboxylic acid has a molecular weight of 390.48 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-methylindole-3-carbaldehyde;1-ethyl-6-methylindole-3-carboxylic acid is sourced from PubChem (CID 123617905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).