5-[benzenesulfonyl(phenyl)methoxy]-1H-indole-3-carbaldehyde

C22H17NO4S — CID 174589266

IUPAC5-[benzenesulfonyl(phenyl)methoxy]-1H-indole-3-carbaldehyde
SMILESO=Cc1c[nH]c2ccc(OC(c3ccccc3)S(=O)(=O)c3ccccc3)cc12
InChIInChI=1S/C22H17NO4S/c24-15-17-14-23-21-12-11-18(13-20(17)21)27-22(16-7-3-1-4-8-16)28(25,26)19-9-5-2-6-10-19/h1-15,22-23H
InChIKeyGIHSQKLJQLORNZ-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.53
Rot. Bonds6

About 5-[benzenesulfonyl(phenyl)methoxy]-1H-indole-3-carbaldehyde

5-[benzenesulfonyl(phenyl)methoxy]-1H-indole-3-carbaldehyde (PubChem CID 174589266) has the molecular formula C22H17NO4S and a molecular weight of 391.45 g/mol. Its IUPAC name is 5-[benzenesulfonyl(phenyl)methoxy]-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name5-[benzenesulfonyl(phenyl)methoxy]-1H-indole-3-carbaldehyde
PubChem CID174589266
Molecular FormulaC22H17NO4S
Molecular Weight391.45 g/mol
Exact Mass391.09
IUPAC Name5-[benzenesulfonyl(phenyl)methoxy]-1H-indole-3-carbaldehyde
SMILESO=Cc1c[nH]c2ccc(OC(c3ccccc3)S(=O)(=O)c3ccccc3)cc12
InChIInChI=1S/C22H17NO4S/c24-15-17-14-23-21-12-11-18(13-20(17)21)27-22(16-7-3-1-4-8-16)28(25,26)19-9-5-2-6-10-19/h1-15,22-23H
InChIKeyGIHSQKLJQLORNZ-UHFFFAOYSA-N
XLogP4.53
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[benzenesulfonyl(phenyl)methoxy]-1H-indole-3-carbaldehyde?
The IUPAC name of 5-[benzenesulfonyl(phenyl)methoxy]-1H-indole-3-carbaldehyde (CID 174589266) is 5-[benzenesulfonyl(phenyl)methoxy]-1H-indole-3-carbaldehyde.
What is the SMILES notation for 5-[benzenesulfonyl(phenyl)methoxy]-1H-indole-3-carbaldehyde?
The canonical SMILES for 5-[benzenesulfonyl(phenyl)methoxy]-1H-indole-3-carbaldehyde is O=Cc1c[nH]c2ccc(OC(c3ccccc3)S(=O)(=O)c3ccccc3)cc12.
What is the InChIKey of 5-[benzenesulfonyl(phenyl)methoxy]-1H-indole-3-carbaldehyde?
The InChIKey is GIHSQKLJQLORNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO4S/c24-15-17-14-23-21-12-11-18(13-20(17)21)27-22(16-7-3-1-4-8-16)28(25,26)19-9-5-2-6-10-19/h1-15,22-23H.
What are the key properties of 5-[benzenesulfonyl(phenyl)methoxy]-1H-indole-3-carbaldehyde?
5-[benzenesulfonyl(phenyl)methoxy]-1H-indole-3-carbaldehyde has a molecular weight of 391.45 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzenesulfonyl(phenyl)methoxy]-1H-indole-3-carbaldehyde is sourced from PubChem (CID 174589266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).