1-(benzenesulfonyl)-6-phenylmethoxyindole-3-carbaldehyde

C22H17NO4S — CID 10938025

IUPAC1-(benzenesulfonyl)-6-phenylmethoxyindole-3-carbaldehyde
SMILESO=Cc1cn(S(=O)(=O)c2ccccc2)c2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C22H17NO4S/c24-15-18-14-23(28(25,26)20-9-5-2-6-10-20)22-13-19(11-12-21(18)22)27-16-17-7-3-1-4-8-17/h1-15H,16H2
InChIKeyAISOUPGAJNZHKH-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.27
Rot. Bonds6

About 1-(benzenesulfonyl)-6-phenylmethoxyindole-3-carbaldehyde

1-(benzenesulfonyl)-6-phenylmethoxyindole-3-carbaldehyde (PubChem CID 10938025) has the molecular formula C22H17NO4S and a molecular weight of 391.45 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-6-phenylmethoxyindole-3-carbaldehyde.

Molecular Properties

Compound Name1-(benzenesulfonyl)-6-phenylmethoxyindole-3-carbaldehyde
PubChem CID10938025
Molecular FormulaC22H17NO4S
Molecular Weight391.45 g/mol
Exact Mass391.09
IUPAC Name1-(benzenesulfonyl)-6-phenylmethoxyindole-3-carbaldehyde
SMILESO=Cc1cn(S(=O)(=O)c2ccccc2)c2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C22H17NO4S/c24-15-18-14-23(28(25,26)20-9-5-2-6-10-20)22-13-19(11-12-21(18)22)27-16-17-7-3-1-4-8-17/h1-15H,16H2
InChIKeyAISOUPGAJNZHKH-UHFFFAOYSA-N
XLogP4.27
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(benzenesulfonyl)-6-phenylmethoxyindole-3-carbaldehyde?
The IUPAC name of 1-(benzenesulfonyl)-6-phenylmethoxyindole-3-carbaldehyde (CID 10938025) is 1-(benzenesulfonyl)-6-phenylmethoxyindole-3-carbaldehyde.
What is the SMILES notation for 1-(benzenesulfonyl)-6-phenylmethoxyindole-3-carbaldehyde?
The canonical SMILES for 1-(benzenesulfonyl)-6-phenylmethoxyindole-3-carbaldehyde is O=Cc1cn(S(=O)(=O)c2ccccc2)c2cc(OCc3ccccc3)ccc12.
What is the InChIKey of 1-(benzenesulfonyl)-6-phenylmethoxyindole-3-carbaldehyde?
The InChIKey is AISOUPGAJNZHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO4S/c24-15-18-14-23(28(25,26)20-9-5-2-6-10-20)22-13-19(11-12-21(18)22)27-16-17-7-3-1-4-8-17/h1-15H,16H2.
What are the key properties of 1-(benzenesulfonyl)-6-phenylmethoxyindole-3-carbaldehyde?
1-(benzenesulfonyl)-6-phenylmethoxyindole-3-carbaldehyde has a molecular weight of 391.45 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-6-phenylmethoxyindole-3-carbaldehyde is sourced from PubChem (CID 10938025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).