2-(3,4-dimethylphenyl)-1H-benzo[g]indole-3-carbaldehyde

C21H17NO — CID 3533035

IUPAC2-(3,4-dimethylphenyl)-1H-benzo[g]indole-3-carbaldehyde
SMILESCc1ccc(-c2[nH]c3c(ccc4ccccc43)c2C=O)cc1C
InChIInChI=1S/C21H17NO/c1-13-7-8-16(11-14(13)2)20-19(12-23)18-10-9-15-5-3-4-6-17(15)21(18)22-20/h3-12,22H,1-2H3
InChIKeyMRECAYVWDUUAGT-UHFFFAOYSA-N
MW299.37 g/mol
LogP5.42
Rot. Bonds2

About 2-(3,4-dimethylphenyl)-1H-benzo[g]indole-3-carbaldehyde

2-(3,4-dimethylphenyl)-1H-benzo[g]indole-3-carbaldehyde (PubChem CID 3533035) has the molecular formula C21H17NO and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-1H-benzo[g]indole-3-carbaldehyde.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-1H-benzo[g]indole-3-carbaldehyde
PubChem CID3533035
Molecular FormulaC21H17NO
Molecular Weight299.37 g/mol
Exact Mass299.13
IUPAC Name2-(3,4-dimethylphenyl)-1H-benzo[g]indole-3-carbaldehyde
SMILESCc1ccc(-c2[nH]c3c(ccc4ccccc43)c2C=O)cc1C
InChIInChI=1S/C21H17NO/c1-13-7-8-16(11-14(13)2)20-19(12-23)18-10-9-15-5-3-4-6-17(15)21(18)22-20/h3-12,22H,1-2H3
InChIKeyMRECAYVWDUUAGT-UHFFFAOYSA-N
XLogP5.42
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.37
LogP ≤ 55.42
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 2-(3,4-dimethylphenyl)-1H-benzo[g]indole-3-carbaldehyde?
The IUPAC name of 2-(3,4-dimethylphenyl)-1H-benzo[g]indole-3-carbaldehyde (CID 3533035) is 2-(3,4-dimethylphenyl)-1H-benzo[g]indole-3-carbaldehyde.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-1H-benzo[g]indole-3-carbaldehyde?
The canonical SMILES for 2-(3,4-dimethylphenyl)-1H-benzo[g]indole-3-carbaldehyde is Cc1ccc(-c2[nH]c3c(ccc4ccccc43)c2C=O)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-1H-benzo[g]indole-3-carbaldehyde?
The InChIKey is MRECAYVWDUUAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO/c1-13-7-8-16(11-14(13)2)20-19(12-23)18-10-9-15-5-3-4-6-17(15)21(18)22-20/h3-12,22H,1-2H3.
What are the key properties of 2-(3,4-dimethylphenyl)-1H-benzo[g]indole-3-carbaldehyde?
2-(3,4-dimethylphenyl)-1H-benzo[g]indole-3-carbaldehyde has a molecular weight of 299.37 g/mol, XLogP of 5.42, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-1H-benzo[g]indole-3-carbaldehyde is sourced from PubChem (CID 3533035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).