9-(benzenesulfonyl)-3-chloro-6-[(E)-2-phenylethenyl]pyrido[2,3-b]indole

C25H17ClN2O2S — CID 46186441

IUPAC9-(benzenesulfonyl)-3-chloro-6-[(E)-2-phenylethenyl]pyrido[2,3-b]indole
SMILESO=S(=O)(c1ccccc1)n1c2ccc(/C=C/c3ccccc3)cc2c2cc(Cl)cnc21
InChIInChI=1S/C25H17ClN2O2S/c26-20-16-23-22-15-19(12-11-18-7-3-1-4-8-18)13-14-24(22)28(25(23)27-17-20)31(29,30)21-9-5-2-6-10-21/h1-17H/b12-11+
InChIKeyYNZIQNHOYINVAR-VAWYXSNFSA-N
MW444.94 g/mol
LogP6.25
Rot. Bonds4

About 9-(benzenesulfonyl)-3-chloro-6-[(E)-2-phenylethenyl]pyrido[2,3-b]indole

9-(benzenesulfonyl)-3-chloro-6-[(E)-2-phenylethenyl]pyrido[2,3-b]indole (PubChem CID 46186441) has the molecular formula C25H17ClN2O2S and a molecular weight of 444.94 g/mol. Its IUPAC name is 9-(benzenesulfonyl)-3-chloro-6-[(E)-2-phenylethenyl]pyrido[2,3-b]indole.

Molecular Properties

Compound Name9-(benzenesulfonyl)-3-chloro-6-[(E)-2-phenylethenyl]pyrido[2,3-b]indole
PubChem CID46186441
Molecular FormulaC25H17ClN2O2S
Molecular Weight444.94 g/mol
Exact Mass444.07
IUPAC Name9-(benzenesulfonyl)-3-chloro-6-[(E)-2-phenylethenyl]pyrido[2,3-b]indole
SMILESO=S(=O)(c1ccccc1)n1c2ccc(/C=C/c3ccccc3)cc2c2cc(Cl)cnc21
InChIInChI=1S/C25H17ClN2O2S/c26-20-16-23-22-15-19(12-11-18-7-3-1-4-8-18)13-14-24(22)28(25(23)27-17-20)31(29,30)21-9-5-2-6-10-21/h1-17H/b12-11+
InChIKeyYNZIQNHOYINVAR-VAWYXSNFSA-N
XLogP6.25
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.94
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(benzenesulfonyl)-3-chloro-6-[(E)-2-phenylethenyl]pyrido[2,3-b]indole?
The IUPAC name of 9-(benzenesulfonyl)-3-chloro-6-[(E)-2-phenylethenyl]pyrido[2,3-b]indole (CID 46186441) is 9-(benzenesulfonyl)-3-chloro-6-[(E)-2-phenylethenyl]pyrido[2,3-b]indole.
What is the SMILES notation for 9-(benzenesulfonyl)-3-chloro-6-[(E)-2-phenylethenyl]pyrido[2,3-b]indole?
The canonical SMILES for 9-(benzenesulfonyl)-3-chloro-6-[(E)-2-phenylethenyl]pyrido[2,3-b]indole is O=S(=O)(c1ccccc1)n1c2ccc(/C=C/c3ccccc3)cc2c2cc(Cl)cnc21.
What is the InChIKey of 9-(benzenesulfonyl)-3-chloro-6-[(E)-2-phenylethenyl]pyrido[2,3-b]indole?
The InChIKey is YNZIQNHOYINVAR-VAWYXSNFSA-N. The full InChI is InChI=1S/C25H17ClN2O2S/c26-20-16-23-22-15-19(12-11-18-7-3-1-4-8-18)13-14-24(22)28(25(23)27-17-20)31(29,30)21-9-5-2-6-10-21/h1-17H/b12-11+.
What are the key properties of 9-(benzenesulfonyl)-3-chloro-6-[(E)-2-phenylethenyl]pyrido[2,3-b]indole?
9-(benzenesulfonyl)-3-chloro-6-[(E)-2-phenylethenyl]pyrido[2,3-b]indole has a molecular weight of 444.94 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(benzenesulfonyl)-3-chloro-6-[(E)-2-phenylethenyl]pyrido[2,3-b]indole is sourced from PubChem (CID 46186441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).