1-(3,4-dichlorobenzoyl)indole-3-carbaldehyde

C16H9Cl2NO2 — CID 91690489

IUPAC1-(3,4-dichlorobenzoyl)indole-3-carbaldehyde
SMILESO=Cc1cn(C(=O)c2ccc(Cl)c(Cl)c2)c2ccccc12
InChIInChI=1S/C16H9Cl2NO2/c17-13-6-5-10(7-14(13)18)16(21)19-8-11(9-20)12-3-1-2-4-15(12)19/h1-9H
InChIKeyCINWTKSOYYLWHK-UHFFFAOYSA-N
MW318.16 g/mol
LogP4.45
Rot. Bonds2

About 1-(3,4-dichlorobenzoyl)indole-3-carbaldehyde

1-(3,4-dichlorobenzoyl)indole-3-carbaldehyde (PubChem CID 91690489) has the molecular formula C16H9Cl2NO2 and a molecular weight of 318.16 g/mol. Its IUPAC name is 1-(3,4-dichlorobenzoyl)indole-3-carbaldehyde.

Molecular Properties

Compound Name1-(3,4-dichlorobenzoyl)indole-3-carbaldehyde
PubChem CID91690489
Molecular FormulaC16H9Cl2NO2
Molecular Weight318.16 g/mol
Exact Mass317.00
IUPAC Name1-(3,4-dichlorobenzoyl)indole-3-carbaldehyde
SMILESO=Cc1cn(C(=O)c2ccc(Cl)c(Cl)c2)c2ccccc12
InChIInChI=1S/C16H9Cl2NO2/c17-13-6-5-10(7-14(13)18)16(21)19-8-11(9-20)12-3-1-2-4-15(12)19/h1-9H
InChIKeyCINWTKSOYYLWHK-UHFFFAOYSA-N
XLogP4.45
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-benzoyl-3-formylindole-5-carboxylate
CID 141446667
1-(2-methylbenzoyl)indole-3-carbaldehyde
CID 82122132
1-benzoyl-5-fluoroindole-3-carbaldehyde
CID 155678237
1-(3-methylbutanoyl)indole-3-carbaldehyde
CID 82115500
1-[5-(2-chloro-4-nitrophenyl)furan-2-carbonyl]indole-3-carbaldehyde
CID 100817588
1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]indole-3-carbaldehyde
CID 99966920
1-benzoylindole-4-carbaldehyde
CID 18973532
tert-butyl 3-formylindole-1-carboxylate
CID 2764519
1-(2-chlorophenyl)indole-3-carbaldehyde
CID 87889462
5-methoxy-1-(3-methylbenzoyl)indole-3-carbaldehyde
CID 71670304
4-iodo-1-(naphthalene-2-carbonyl)indole-3-carbaldehyde
CID 155678215
1-(3,4-dichlorobenzoyl)-2-methylindole-3-carboxamide
CID 91690481

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorobenzoyl)indole-3-carbaldehyde?
The IUPAC name of 1-(3,4-dichlorobenzoyl)indole-3-carbaldehyde (CID 91690489) is 1-(3,4-dichlorobenzoyl)indole-3-carbaldehyde.
What is the SMILES notation for 1-(3,4-dichlorobenzoyl)indole-3-carbaldehyde?
The canonical SMILES for 1-(3,4-dichlorobenzoyl)indole-3-carbaldehyde is O=Cc1cn(C(=O)c2ccc(Cl)c(Cl)c2)c2ccccc12.
What is the InChIKey of 1-(3,4-dichlorobenzoyl)indole-3-carbaldehyde?
The InChIKey is CINWTKSOYYLWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2NO2/c17-13-6-5-10(7-14(13)18)16(21)19-8-11(9-20)12-3-1-2-4-15(12)19/h1-9H.
What are the key properties of 1-(3,4-dichlorobenzoyl)indole-3-carbaldehyde?
1-(3,4-dichlorobenzoyl)indole-3-carbaldehyde has a molecular weight of 318.16 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorobenzoyl)indole-3-carbaldehyde is sourced from PubChem (CID 91690489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).