1-(4-chlorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)-2-phenylindole

C25H15ClN2O2S2 — CID 156685635

IUPAC1-(4-chlorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)-2-phenylindole
SMILES[C-]#[N+]c1sccc1-c1c(-c2ccccc2)n(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C25H15ClN2O2S2/c1-27-25-21(15-16-31-25)23-20-9-5-6-10-22(20)28(24(23)17-7-3-2-4-8-17)32(29,30)19-13-11-18(26)12-14-19/h2-16H
InChIKeyZXHZXSNDZRUMHT-UHFFFAOYSA-N
MW474.99 g/mol
LogP7.48
Rot. Bonds4

About 1-(4-chlorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)-2-phenylindole

1-(4-chlorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)-2-phenylindole (PubChem CID 156685635) has the molecular formula C25H15ClN2O2S2 and a molecular weight of 474.99 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)-2-phenylindole.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)-2-phenylindole
PubChem CID156685635
Molecular FormulaC25H15ClN2O2S2
Molecular Weight474.99 g/mol
Exact Mass474.03
IUPAC Name1-(4-chlorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)-2-phenylindole
SMILES[C-]#[N+]c1sccc1-c1c(-c2ccccc2)n(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C25H15ClN2O2S2/c1-27-25-21(15-16-31-25)23-20-9-5-6-10-22(20)28(24(23)17-7-3-2-4-8-17)32(29,30)19-13-11-18(26)12-14-19/h2-16H
InChIKeyZXHZXSNDZRUMHT-UHFFFAOYSA-N
XLogP7.48
TPSA43.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.99
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)-2-phenylindole?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)-2-phenylindole (CID 156685635) is 1-(4-chlorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)-2-phenylindole.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)-2-phenylindole?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)-2-phenylindole is [C-]#[N+]c1sccc1-c1c(-c2ccccc2)n(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc12.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)-2-phenylindole?
The InChIKey is ZXHZXSNDZRUMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClN2O2S2/c1-27-25-21(15-16-31-25)23-20-9-5-6-10-22(20)28(24(23)17-7-3-2-4-8-17)32(29,30)19-13-11-18(26)12-14-19/h2-16H.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)-2-phenylindole?
1-(4-chlorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)-2-phenylindole has a molecular weight of 474.99 g/mol, XLogP of 7.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)-2-phenylindole is sourced from PubChem (CID 156685635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).