1-(3-chlorobenzoyl)-2-methylindole-3-carbaldehyde

C17H12ClNO2 — CID 91690380

IUPAC1-(3-chlorobenzoyl)-2-methylindole-3-carbaldehyde
SMILESCc1c(C=O)c2ccccc2n1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C17H12ClNO2/c1-11-15(10-20)14-7-2-3-8-16(14)19(11)17(21)12-5-4-6-13(18)9-12/h2-10H,1H3
InChIKeyQJCNQVMTBVYLHZ-UHFFFAOYSA-N
MW297.74 g/mol
LogP4.10
Rot. Bonds2

About 1-(3-chlorobenzoyl)-2-methylindole-3-carbaldehyde

1-(3-chlorobenzoyl)-2-methylindole-3-carbaldehyde (PubChem CID 91690380) has the molecular formula C17H12ClNO2 and a molecular weight of 297.74 g/mol. Its IUPAC name is 1-(3-chlorobenzoyl)-2-methylindole-3-carbaldehyde.

Molecular Properties

Compound Name1-(3-chlorobenzoyl)-2-methylindole-3-carbaldehyde
PubChem CID91690380
Molecular FormulaC17H12ClNO2
Molecular Weight297.74 g/mol
Exact Mass297.06
IUPAC Name1-(3-chlorobenzoyl)-2-methylindole-3-carbaldehyde
SMILESCc1c(C=O)c2ccccc2n1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C17H12ClNO2/c1-11-15(10-20)14-7-2-3-8-16(14)19(11)17(21)12-5-4-6-13(18)9-12/h2-10H,1H3
InChIKeyQJCNQVMTBVYLHZ-UHFFFAOYSA-N
XLogP4.10
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-chlorobenzoyl)-2-methylindole-3-carbaldehyde?
The IUPAC name of 1-(3-chlorobenzoyl)-2-methylindole-3-carbaldehyde (CID 91690380) is 1-(3-chlorobenzoyl)-2-methylindole-3-carbaldehyde.
What is the SMILES notation for 1-(3-chlorobenzoyl)-2-methylindole-3-carbaldehyde?
The canonical SMILES for 1-(3-chlorobenzoyl)-2-methylindole-3-carbaldehyde is Cc1c(C=O)c2ccccc2n1C(=O)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorobenzoyl)-2-methylindole-3-carbaldehyde?
The InChIKey is QJCNQVMTBVYLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO2/c1-11-15(10-20)14-7-2-3-8-16(14)19(11)17(21)12-5-4-6-13(18)9-12/h2-10H,1H3.
What are the key properties of 1-(3-chlorobenzoyl)-2-methylindole-3-carbaldehyde?
1-(3-chlorobenzoyl)-2-methylindole-3-carbaldehyde has a molecular weight of 297.74 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorobenzoyl)-2-methylindole-3-carbaldehyde is sourced from PubChem (CID 91690380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).