9-(benzenesulfonyl)-3-chloro-6-(1-phenylethenyl)pyrido[2,3-b]indole

C25H17ClN2O2S — CID 66766097

IUPAC9-(benzenesulfonyl)-3-chloro-6-(1-phenylethenyl)pyrido[2,3-b]indole
SMILESC=C(c1ccccc1)c1ccc2c(c1)c1cc(Cl)cnc1n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H17ClN2O2S/c1-17(18-8-4-2-5-9-18)19-12-13-24-22(14-19)23-15-20(26)16-27-25(23)28(24)31(29,30)21-10-6-3-7-11-21/h2-16H,1H2
InChIKeyCRWFHNGIAGDKHS-UHFFFAOYSA-N
MW444.94 g/mol
LogP6.14
Rot. Bonds4

About 9-(benzenesulfonyl)-3-chloro-6-(1-phenylethenyl)pyrido[2,3-b]indole

9-(benzenesulfonyl)-3-chloro-6-(1-phenylethenyl)pyrido[2,3-b]indole (PubChem CID 66766097) has the molecular formula C25H17ClN2O2S and a molecular weight of 444.94 g/mol. Its IUPAC name is 9-(benzenesulfonyl)-3-chloro-6-(1-phenylethenyl)pyrido[2,3-b]indole.

Molecular Properties

Compound Name9-(benzenesulfonyl)-3-chloro-6-(1-phenylethenyl)pyrido[2,3-b]indole
PubChem CID66766097
Molecular FormulaC25H17ClN2O2S
Molecular Weight444.94 g/mol
Exact Mass444.07
IUPAC Name9-(benzenesulfonyl)-3-chloro-6-(1-phenylethenyl)pyrido[2,3-b]indole
SMILESC=C(c1ccccc1)c1ccc2c(c1)c1cc(Cl)cnc1n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H17ClN2O2S/c1-17(18-8-4-2-5-9-18)19-12-13-24-22(14-19)23-15-20(26)16-27-25(23)28(24)31(29,30)21-10-6-3-7-11-21/h2-16H,1H2
InChIKeyCRWFHNGIAGDKHS-UHFFFAOYSA-N
XLogP6.14
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 ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(benzenesulfonyl)-3-chloro-6-(1-phenylethenyl)pyrido[2,3-b]indole?
The IUPAC name of 9-(benzenesulfonyl)-3-chloro-6-(1-phenylethenyl)pyrido[2,3-b]indole (CID 66766097) is 9-(benzenesulfonyl)-3-chloro-6-(1-phenylethenyl)pyrido[2,3-b]indole.
What is the SMILES notation for 9-(benzenesulfonyl)-3-chloro-6-(1-phenylethenyl)pyrido[2,3-b]indole?
The canonical SMILES for 9-(benzenesulfonyl)-3-chloro-6-(1-phenylethenyl)pyrido[2,3-b]indole is C=C(c1ccccc1)c1ccc2c(c1)c1cc(Cl)cnc1n2S(=O)(=O)c1ccccc1.
What is the InChIKey of 9-(benzenesulfonyl)-3-chloro-6-(1-phenylethenyl)pyrido[2,3-b]indole?
The InChIKey is CRWFHNGIAGDKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN2O2S/c1-17(18-8-4-2-5-9-18)19-12-13-24-22(14-19)23-15-20(26)16-27-25(23)28(24)31(29,30)21-10-6-3-7-11-21/h2-16H,1H2.
What are the key properties of 9-(benzenesulfonyl)-3-chloro-6-(1-phenylethenyl)pyrido[2,3-b]indole?
9-(benzenesulfonyl)-3-chloro-6-(1-phenylethenyl)pyrido[2,3-b]indole has a molecular weight of 444.94 g/mol, XLogP of 6.14, 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-(1-phenylethenyl)pyrido[2,3-b]indole is sourced from PubChem (CID 66766097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).