1,3,4-trimethylindole-2-carbaldehyde

C12H13NO — CID 105442636

IUPAC1,3,4-trimethylindole-2-carbaldehyde
SMILESCc1cccc2c1c(C)c(C=O)n2C
InChIInChI=1S/C12H13NO/c1-8-5-4-6-10-12(8)9(2)11(7-14)13(10)3/h4-7H,1-3H3
InChIKeyJLVVUVDXCQSHIC-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.61
Rot. Bonds1

About 1,3,4-trimethylindole-2-carbaldehyde

1,3,4-trimethylindole-2-carbaldehyde (PubChem CID 105442636) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 1,3,4-trimethylindole-2-carbaldehyde.

Molecular Properties

Compound Name1,3,4-trimethylindole-2-carbaldehyde
PubChem CID105442636
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name1,3,4-trimethylindole-2-carbaldehyde
SMILESCc1cccc2c1c(C)c(C=O)n2C
InChIInChI=1S/C12H13NO/c1-8-5-4-6-10-12(8)9(2)11(7-14)13(10)3/h4-7H,1-3H3
InChIKeyJLVVUVDXCQSHIC-UHFFFAOYSA-N
XLogP2.61
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethylpyrrolo[1,2-a]benzimidazole-1-carbaldehyde
CID 21239445
3-bromo-1,4-dimethylindole-2-carboxylic acid
CID 115049841
2-(1,4-dimethylindol-3-yl)acetaldehyde
CID 117194756
7-ethyl-1,3-dimethylindole-2-carbaldehyde
CID 82491522
2-(2,3,4-trimethylindol-1-yl)acetic acid
CID 21386792
1-methoxy-2-methylindolizine-3-carbaldehyde
CID 87584045
1,5-dimethyl-3-(2-methylphenyl)pyrrole-2-carbaldehyde
CID 84679810
7-methoxy-1,3-dimethylindole-2-carbaldehyde
CID 82491728
2-formyl-1,3-dimethylindole-7-carbonitrile
CID 105451423
1-(2-methoxyethyl)-4-methylindole-3-carbaldehyde
CID 88940775
1,3-dimethyl-5-phenoxyindole-2-carbaldehyde
CID 82501585
2,6-dimethylbenzaldehyde
CID 159545887

Frequently Asked Questions

What is the IUPAC name of 1,3,4-trimethylindole-2-carbaldehyde?
The IUPAC name of 1,3,4-trimethylindole-2-carbaldehyde (CID 105442636) is 1,3,4-trimethylindole-2-carbaldehyde.
What is the SMILES notation for 1,3,4-trimethylindole-2-carbaldehyde?
The canonical SMILES for 1,3,4-trimethylindole-2-carbaldehyde is Cc1cccc2c1c(C)c(C=O)n2C.
What is the InChIKey of 1,3,4-trimethylindole-2-carbaldehyde?
The InChIKey is JLVVUVDXCQSHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-8-5-4-6-10-12(8)9(2)11(7-14)13(10)3/h4-7H,1-3H3.
What are the key properties of 1,3,4-trimethylindole-2-carbaldehyde?
1,3,4-trimethylindole-2-carbaldehyde has a molecular weight of 187.24 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-trimethylindole-2-carbaldehyde is sourced from PubChem (CID 105442636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).