1-(benzenesulfonyl)-2-(2-phenylethynyl)indole-3-carbaldehyde

C23H15NO3S — CID 10500301

IUPAC1-(benzenesulfonyl)-2-(2-phenylethynyl)indole-3-carbaldehyde
SMILESO=Cc1c(C#Cc2ccccc2)n(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C23H15NO3S/c25-17-21-20-13-7-8-14-22(20)24(28(26,27)19-11-5-2-6-12-19)23(21)16-15-18-9-3-1-4-10-18/h1-14,17H
InChIKeyRZPUKFIVSQACEX-UHFFFAOYSA-N
MW385.44 g/mol
LogP4.09
Rot. Bonds3

About 1-(benzenesulfonyl)-2-(2-phenylethynyl)indole-3-carbaldehyde

1-(benzenesulfonyl)-2-(2-phenylethynyl)indole-3-carbaldehyde (PubChem CID 10500301) has the molecular formula C23H15NO3S and a molecular weight of 385.44 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-(2-phenylethynyl)indole-3-carbaldehyde.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-(2-phenylethynyl)indole-3-carbaldehyde
PubChem CID10500301
Molecular FormulaC23H15NO3S
Molecular Weight385.44 g/mol
Exact Mass385.08
IUPAC Name1-(benzenesulfonyl)-2-(2-phenylethynyl)indole-3-carbaldehyde
SMILESO=Cc1c(C#Cc2ccccc2)n(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C23H15NO3S/c25-17-21-20-13-7-8-14-22(20)24(28(26,27)19-11-5-2-6-12-19)23(21)16-15-18-9-3-1-4-10-18/h1-14,17H
InChIKeyRZPUKFIVSQACEX-UHFFFAOYSA-N
XLogP4.09
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-(benzenesulfonyl)carbazole-4-carbaldehyde
CID 14594814
1-[3-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]-3-phenylprop-2-yn-1-one
CID 134852452
1-(benzenesulfonyl)-2-ethenyl-3-methylindole
CID 53243035
1-(benzenesulfonyl)-2-methylindole-3-carbonitrile
CID 139071665
1-(benzenesulfonyl)-3-iodo-2-methylindole
CID 11538519
1-(benzenesulfonyl)-3-chloroindole-2-carboxamide
CID 133055740
CID 88904816
CID 88904816
9-(benzenesulfonyl)-4-methylcarbazole
CID 14594808
1-(benzenesulfonyl)-2,3-bis(chloromethyl)indole
CID 10428188
2-chloro-1-(4-phenylbut-3-ynyl)indole-3-carbaldehyde
CID 53386953
1-(benzenesulfonyl)-2-benzyl-3-phenylsulfanylindole
CID 25242898
1-(benzenesulfonyl)-3-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]indole
CID 102127844

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-(2-phenylethynyl)indole-3-carbaldehyde?
The IUPAC name of 1-(benzenesulfonyl)-2-(2-phenylethynyl)indole-3-carbaldehyde (CID 10500301) is 1-(benzenesulfonyl)-2-(2-phenylethynyl)indole-3-carbaldehyde.
What is the SMILES notation for 1-(benzenesulfonyl)-2-(2-phenylethynyl)indole-3-carbaldehyde?
The canonical SMILES for 1-(benzenesulfonyl)-2-(2-phenylethynyl)indole-3-carbaldehyde is O=Cc1c(C#Cc2ccccc2)n(S(=O)(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of 1-(benzenesulfonyl)-2-(2-phenylethynyl)indole-3-carbaldehyde?
The InChIKey is RZPUKFIVSQACEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15NO3S/c25-17-21-20-13-7-8-14-22(20)24(28(26,27)19-11-5-2-6-12-19)23(21)16-15-18-9-3-1-4-10-18/h1-14,17H.
What are the key properties of 1-(benzenesulfonyl)-2-(2-phenylethynyl)indole-3-carbaldehyde?
1-(benzenesulfonyl)-2-(2-phenylethynyl)indole-3-carbaldehyde has a molecular weight of 385.44 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-(2-phenylethynyl)indole-3-carbaldehyde is sourced from PubChem (CID 10500301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).