2-(4-chlorophenyl)-4-methyl-1H-indole-3-carbaldehyde

C16H12ClNO — CID 59060734

IUPAC2-(4-chlorophenyl)-4-methyl-1H-indole-3-carbaldehyde
SMILESCc1cccc2[nH]c(-c3ccc(Cl)cc3)c(C=O)c12
InChIInChI=1S/C16H12ClNO/c1-10-3-2-4-14-15(10)13(9-19)16(18-14)11-5-7-12(17)8-6-11/h2-9,18H,1H3
InChIKeyXJSFAJPKKXBEDE-UHFFFAOYSA-N
MW269.73 g/mol
LogP4.61
Rot. Bonds2

About 2-(4-chlorophenyl)-4-methyl-1H-indole-3-carbaldehyde

2-(4-chlorophenyl)-4-methyl-1H-indole-3-carbaldehyde (PubChem CID 59060734) has the molecular formula C16H12ClNO and a molecular weight of 269.73 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-methyl-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-methyl-1H-indole-3-carbaldehyde
PubChem CID59060734
Molecular FormulaC16H12ClNO
Molecular Weight269.73 g/mol
Exact Mass269.06
IUPAC Name2-(4-chlorophenyl)-4-methyl-1H-indole-3-carbaldehyde
SMILESCc1cccc2[nH]c(-c3ccc(Cl)cc3)c(C=O)c12
InChIInChI=1S/C16H12ClNO/c1-10-3-2-4-14-15(10)13(9-19)16(18-14)11-5-7-12(17)8-6-11/h2-9,18H,1H3
InChIKeyXJSFAJPKKXBEDE-UHFFFAOYSA-N
XLogP4.61
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 54.61
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-(4-chlorophenyl)-4-methyl-1H-indole-3-carbaldehyde?
The IUPAC name of 2-(4-chlorophenyl)-4-methyl-1H-indole-3-carbaldehyde (CID 59060734) is 2-(4-chlorophenyl)-4-methyl-1H-indole-3-carbaldehyde.
What is the SMILES notation for 2-(4-chlorophenyl)-4-methyl-1H-indole-3-carbaldehyde?
The canonical SMILES for 2-(4-chlorophenyl)-4-methyl-1H-indole-3-carbaldehyde is Cc1cccc2[nH]c(-c3ccc(Cl)cc3)c(C=O)c12.
What is the InChIKey of 2-(4-chlorophenyl)-4-methyl-1H-indole-3-carbaldehyde?
The InChIKey is XJSFAJPKKXBEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO/c1-10-3-2-4-14-15(10)13(9-19)16(18-14)11-5-7-12(17)8-6-11/h2-9,18H,1H3.
What are the key properties of 2-(4-chlorophenyl)-4-methyl-1H-indole-3-carbaldehyde?
2-(4-chlorophenyl)-4-methyl-1H-indole-3-carbaldehyde has a molecular weight of 269.73 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-methyl-1H-indole-3-carbaldehyde is sourced from PubChem (CID 59060734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).