1-[(3,4-dichlorophenyl)methyl]-2-methylindole-3-carbaldehyde

C17H13Cl2NO — CID 879291

IUPAC1-[(3,4-dichlorophenyl)methyl]-2-methylindole-3-carbaldehyde
SMILESCc1c(C=O)c2ccccc2n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H13Cl2NO/c1-11-14(10-21)13-4-2-3-5-17(13)20(11)9-12-6-7-15(18)16(19)8-12/h2-8,10H,9H2,1H3
InChIKeyRNGOKNYVPSWVRH-UHFFFAOYSA-N
MW318.20 g/mol
LogP5.12
Rot. Bonds3

About 1-[(3,4-dichlorophenyl)methyl]-2-methylindole-3-carbaldehyde

1-[(3,4-dichlorophenyl)methyl]-2-methylindole-3-carbaldehyde (PubChem CID 879291) has the molecular formula C17H13Cl2NO and a molecular weight of 318.20 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-2-methylindole-3-carbaldehyde.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-2-methylindole-3-carbaldehyde
PubChem CID879291
Molecular FormulaC17H13Cl2NO
Molecular Weight318.20 g/mol
Exact Mass317.04
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-2-methylindole-3-carbaldehyde
SMILESCc1c(C=O)c2ccccc2n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H13Cl2NO/c1-11-14(10-21)13-4-2-3-5-17(13)20(11)9-12-6-7-15(18)16(19)8-12/h2-8,10H,9H2,1H3
InChIKeyRNGOKNYVPSWVRH-UHFFFAOYSA-N
XLogP5.12
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.20
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-2-methylindole-3-carbaldehyde?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-2-methylindole-3-carbaldehyde (CID 879291) is 1-[(3,4-dichlorophenyl)methyl]-2-methylindole-3-carbaldehyde.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-2-methylindole-3-carbaldehyde?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-2-methylindole-3-carbaldehyde is Cc1c(C=O)c2ccccc2n1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-2-methylindole-3-carbaldehyde?
The InChIKey is RNGOKNYVPSWVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2NO/c1-11-14(10-21)13-4-2-3-5-17(13)20(11)9-12-6-7-15(18)16(19)8-12/h2-8,10H,9H2,1H3.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-2-methylindole-3-carbaldehyde?
1-[(3,4-dichlorophenyl)methyl]-2-methylindole-3-carbaldehyde has a molecular weight of 318.20 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-2-methylindole-3-carbaldehyde is sourced from PubChem (CID 879291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).