1-methyl-2-(4-methylphenyl)sulfanylindole-3-carbaldehyde

C17H15NOS — CID 2763796

IUPAC1-methyl-2-(4-methylphenyl)sulfanylindole-3-carbaldehyde
SMILESCc1ccc(Sc2c(C=O)c3ccccc3n2C)cc1
InChIInChI=1S/C17H15NOS/c1-12-7-9-13(10-8-12)20-17-15(11-19)14-5-3-4-6-16(14)18(17)2/h3-11H,1-2H3
InChIKeyPSUADNFSMJTTMQ-UHFFFAOYSA-N
MW281.38 g/mol
LogP4.45
Rot. Bonds3

About 1-methyl-2-(4-methylphenyl)sulfanylindole-3-carbaldehyde

1-methyl-2-(4-methylphenyl)sulfanylindole-3-carbaldehyde (PubChem CID 2763796) has the molecular formula C17H15NOS and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-methyl-2-(4-methylphenyl)sulfanylindole-3-carbaldehyde.

Molecular Properties

Compound Name1-methyl-2-(4-methylphenyl)sulfanylindole-3-carbaldehyde
PubChem CID2763796
Molecular FormulaC17H15NOS
Molecular Weight281.38 g/mol
Exact Mass281.09
IUPAC Name1-methyl-2-(4-methylphenyl)sulfanylindole-3-carbaldehyde
SMILESCc1ccc(Sc2c(C=O)c3ccccc3n2C)cc1
InChIInChI=1S/C17H15NOS/c1-12-7-9-13(10-8-12)20-17-15(11-19)14-5-3-4-6-16(14)18(17)2/h3-11H,1-2H3
InChIKeyPSUADNFSMJTTMQ-UHFFFAOYSA-N
XLogP4.45
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(4-methylphenyl)sulfanylindole-3-carbaldehyde?
The IUPAC name of 1-methyl-2-(4-methylphenyl)sulfanylindole-3-carbaldehyde (CID 2763796) is 1-methyl-2-(4-methylphenyl)sulfanylindole-3-carbaldehyde.
What is the SMILES notation for 1-methyl-2-(4-methylphenyl)sulfanylindole-3-carbaldehyde?
The canonical SMILES for 1-methyl-2-(4-methylphenyl)sulfanylindole-3-carbaldehyde is Cc1ccc(Sc2c(C=O)c3ccccc3n2C)cc1.
What is the InChIKey of 1-methyl-2-(4-methylphenyl)sulfanylindole-3-carbaldehyde?
The InChIKey is PSUADNFSMJTTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NOS/c1-12-7-9-13(10-8-12)20-17-15(11-19)14-5-3-4-6-16(14)18(17)2/h3-11H,1-2H3.
What are the key properties of 1-methyl-2-(4-methylphenyl)sulfanylindole-3-carbaldehyde?
1-methyl-2-(4-methylphenyl)sulfanylindole-3-carbaldehyde has a molecular weight of 281.38 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(4-methylphenyl)sulfanylindole-3-carbaldehyde is sourced from PubChem (CID 2763796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).