9-(benzenesulfonyl)-2-chloro-6-[2-(4-methoxyphenyl)ethenyl]pyrido[2,3-b]indole

C26H19ClN2O3S — CID 87141046

IUPAC9-(benzenesulfonyl)-2-chloro-6-[2-(4-methoxyphenyl)ethenyl]pyrido[2,3-b]indole
SMILESCOc1ccc(C=Cc2ccc3c(c2)c2ccc(Cl)nc2n3S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C26H19ClN2O3S/c1-32-20-12-9-18(10-13-20)7-8-19-11-15-24-23(17-19)22-14-16-25(27)28-26(22)29(24)33(30,31)21-5-3-2-4-6-21/h2-17H,1H3
InChIKeyFOMIIBUZODMIDH-UHFFFAOYSA-N
MW474.97 g/mol
LogP6.26
Rot. Bonds5

About 9-(benzenesulfonyl)-2-chloro-6-[2-(4-methoxyphenyl)ethenyl]pyrido[2,3-b]indole

9-(benzenesulfonyl)-2-chloro-6-[2-(4-methoxyphenyl)ethenyl]pyrido[2,3-b]indole (PubChem CID 87141046) has the molecular formula C26H19ClN2O3S and a molecular weight of 474.97 g/mol. Its IUPAC name is 9-(benzenesulfonyl)-2-chloro-6-[2-(4-methoxyphenyl)ethenyl]pyrido[2,3-b]indole.

Molecular Properties

Compound Name9-(benzenesulfonyl)-2-chloro-6-[2-(4-methoxyphenyl)ethenyl]pyrido[2,3-b]indole
PubChem CID87141046
Molecular FormulaC26H19ClN2O3S
Molecular Weight474.97 g/mol
Exact Mass474.08
IUPAC Name9-(benzenesulfonyl)-2-chloro-6-[2-(4-methoxyphenyl)ethenyl]pyrido[2,3-b]indole
SMILESCOc1ccc(C=Cc2ccc3c(c2)c2ccc(Cl)nc2n3S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C26H19ClN2O3S/c1-32-20-12-9-18(10-13-20)7-8-19-11-15-24-23(17-19)22-14-16-25(27)28-26(22)29(24)33(30,31)21-5-3-2-4-6-21/h2-17H,1H3
InChIKeyFOMIIBUZODMIDH-UHFFFAOYSA-N
XLogP6.26
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.97
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(benzenesulfonyl)-2-chloro-6-[2-(4-methoxyphenyl)ethenyl]pyrido[2,3-b]indole?
The IUPAC name of 9-(benzenesulfonyl)-2-chloro-6-[2-(4-methoxyphenyl)ethenyl]pyrido[2,3-b]indole (CID 87141046) is 9-(benzenesulfonyl)-2-chloro-6-[2-(4-methoxyphenyl)ethenyl]pyrido[2,3-b]indole.
What is the SMILES notation for 9-(benzenesulfonyl)-2-chloro-6-[2-(4-methoxyphenyl)ethenyl]pyrido[2,3-b]indole?
The canonical SMILES for 9-(benzenesulfonyl)-2-chloro-6-[2-(4-methoxyphenyl)ethenyl]pyrido[2,3-b]indole is COc1ccc(C=Cc2ccc3c(c2)c2ccc(Cl)nc2n3S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 9-(benzenesulfonyl)-2-chloro-6-[2-(4-methoxyphenyl)ethenyl]pyrido[2,3-b]indole?
The InChIKey is FOMIIBUZODMIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O3S/c1-32-20-12-9-18(10-13-20)7-8-19-11-15-24-23(17-19)22-14-16-25(27)28-26(22)29(24)33(30,31)21-5-3-2-4-6-21/h2-17H,1H3.
What are the key properties of 9-(benzenesulfonyl)-2-chloro-6-[2-(4-methoxyphenyl)ethenyl]pyrido[2,3-b]indole?
9-(benzenesulfonyl)-2-chloro-6-[2-(4-methoxyphenyl)ethenyl]pyrido[2,3-b]indole has a molecular weight of 474.97 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(benzenesulfonyl)-2-chloro-6-[2-(4-methoxyphenyl)ethenyl]pyrido[2,3-b]indole is sourced from PubChem (CID 87141046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).