3,6-dimethyl-1H-indole-5-carbaldehyde

C11H11NO — CID 59277534

IUPAC3,6-dimethyl-1H-indole-5-carbaldehyde
SMILESCc1cc2[nH]cc(C)c2cc1C=O
InChIInChI=1S/C11H11NO/c1-7-3-11-10(4-9(7)6-13)8(2)5-12-11/h3-6,12H,1-2H3
InChIKeyIIQJUCKIXSXIBD-UHFFFAOYSA-N
MW173.21 g/mol
LogP2.60
Rot. Bonds1

About 3,6-dimethyl-1H-indole-5-carbaldehyde

3,6-dimethyl-1H-indole-5-carbaldehyde (PubChem CID 59277534) has the molecular formula C11H11NO and a molecular weight of 173.21 g/mol. Its IUPAC name is 3,6-dimethyl-1H-indole-5-carbaldehyde.

Molecular Properties

Compound Name3,6-dimethyl-1H-indole-5-carbaldehyde
PubChem CID59277534
Molecular FormulaC11H11NO
Molecular Weight173.21 g/mol
Exact Mass173.08
IUPAC Name3,6-dimethyl-1H-indole-5-carbaldehyde
SMILESCc1cc2[nH]cc(C)c2cc1C=O
InChIInChI=1S/C11H11NO/c1-7-3-11-10(4-9(7)6-13)8(2)5-12-11/h3-6,12H,1-2H3
InChIKeyIIQJUCKIXSXIBD-UHFFFAOYSA-N
XLogP2.60
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-1H-indole-5-carbaldehyde?
The IUPAC name of 3,6-dimethyl-1H-indole-5-carbaldehyde (CID 59277534) is 3,6-dimethyl-1H-indole-5-carbaldehyde.
What is the SMILES notation for 3,6-dimethyl-1H-indole-5-carbaldehyde?
The canonical SMILES for 3,6-dimethyl-1H-indole-5-carbaldehyde is Cc1cc2[nH]cc(C)c2cc1C=O.
What is the InChIKey of 3,6-dimethyl-1H-indole-5-carbaldehyde?
The InChIKey is IIQJUCKIXSXIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO/c1-7-3-11-10(4-9(7)6-13)8(2)5-12-11/h3-6,12H,1-2H3.
What are the key properties of 3,6-dimethyl-1H-indole-5-carbaldehyde?
3,6-dimethyl-1H-indole-5-carbaldehyde has a molecular weight of 173.21 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-1H-indole-5-carbaldehyde is sourced from PubChem (CID 59277534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).