1,3-dimethylindole-2-carbaldehyde

C11H11NO — CID 2771468

IUPAC1,3-dimethylindole-2-carbaldehyde
SMILESCc1c(C=O)n(C)c2ccccc12
InChIInChI=1S/C11H11NO/c1-8-9-5-3-4-6-10(9)12(2)11(8)7-13/h3-7H,1-2H3
InChIKeyPPFIDVGTLSYRKC-UHFFFAOYSA-N
MW173.21 g/mol
LogP2.30
Rot. Bonds1

About 1,3-dimethylindole-2-carbaldehyde

1,3-dimethylindole-2-carbaldehyde (PubChem CID 2771468) has the molecular formula C11H11NO and a molecular weight of 173.21 g/mol. Its IUPAC name is 1,3-dimethylindole-2-carbaldehyde.

Molecular Properties

Compound Name1,3-dimethylindole-2-carbaldehyde
PubChem CID2771468
Molecular FormulaC11H11NO
Molecular Weight173.21 g/mol
Exact Mass173.08
IUPAC Name1,3-dimethylindole-2-carbaldehyde
SMILESCc1c(C=O)n(C)c2ccccc12
InChIInChI=1S/C11H11NO/c1-8-9-5-3-4-6-10(9)12(2)11(8)7-13/h3-7H,1-2H3
InChIKeyPPFIDVGTLSYRKC-UHFFFAOYSA-N
XLogP2.30
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylindole-2-carbaldehyde?
The IUPAC name of 1,3-dimethylindole-2-carbaldehyde (CID 2771468) is 1,3-dimethylindole-2-carbaldehyde.
What is the SMILES notation for 1,3-dimethylindole-2-carbaldehyde?
The canonical SMILES for 1,3-dimethylindole-2-carbaldehyde is Cc1c(C=O)n(C)c2ccccc12.
What is the InChIKey of 1,3-dimethylindole-2-carbaldehyde?
The InChIKey is PPFIDVGTLSYRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO/c1-8-9-5-3-4-6-10(9)12(2)11(8)7-13/h3-7H,1-2H3.
What are the key properties of 1,3-dimethylindole-2-carbaldehyde?
1,3-dimethylindole-2-carbaldehyde has a molecular weight of 173.21 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylindole-2-carbaldehyde is sourced from PubChem (CID 2771468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).