9-(benzenesulfonyl)-2,6-bis[1-(2-fluorophenyl)ethenyl]pyrido[2,3-b]indole

C33H22F2N2O2S — CID 66766253

IUPAC9-(benzenesulfonyl)-2,6-bis[1-(2-fluorophenyl)ethenyl]pyrido[2,3-b]indole
SMILESC=C(c1ccc2c(c1)c1ccc(C(=C)c3ccccc3F)nc1n2S(=O)(=O)c1ccccc1)c1ccccc1F
InChIInChI=1S/C33H22F2N2O2S/c1-21(25-12-6-8-14-29(25)34)23-16-19-32-28(20-23)27-17-18-31(22(2)26-13-7-9-15-30(26)35)36-33(27)37(32)40(38,39)24-10-4-3-5-11-24/h3-20H,1-2H2
InChIKeyFSXAUTQOXAPQTP-UHFFFAOYSA-N
MW548.61 g/mol
LogP7.83
Rot. Bonds6

About 9-(benzenesulfonyl)-2,6-bis[1-(2-fluorophenyl)ethenyl]pyrido[2,3-b]indole

9-(benzenesulfonyl)-2,6-bis[1-(2-fluorophenyl)ethenyl]pyrido[2,3-b]indole (PubChem CID 66766253) has the molecular formula C33H22F2N2O2S and a molecular weight of 548.61 g/mol. Its IUPAC name is 9-(benzenesulfonyl)-2,6-bis[1-(2-fluorophenyl)ethenyl]pyrido[2,3-b]indole.

Molecular Properties

Compound Name9-(benzenesulfonyl)-2,6-bis[1-(2-fluorophenyl)ethenyl]pyrido[2,3-b]indole
PubChem CID66766253
Molecular FormulaC33H22F2N2O2S
Molecular Weight548.61 g/mol
Exact Mass548.14
IUPAC Name9-(benzenesulfonyl)-2,6-bis[1-(2-fluorophenyl)ethenyl]pyrido[2,3-b]indole
SMILESC=C(c1ccc2c(c1)c1ccc(C(=C)c3ccccc3F)nc1n2S(=O)(=O)c1ccccc1)c1ccccc1F
InChIInChI=1S/C33H22F2N2O2S/c1-21(25-12-6-8-14-29(25)34)23-16-19-32-28(20-23)27-17-18-31(22(2)26-13-7-9-15-30(26)35)36-33(27)37(32)40(38,39)24-10-4-3-5-11-24/h3-20H,1-2H2
InChIKeyFSXAUTQOXAPQTP-UHFFFAOYSA-N
XLogP7.83
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.61
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(benzenesulfonyl)-2,6-bis[1-(2-fluorophenyl)ethenyl]pyrido[2,3-b]indole?
The IUPAC name of 9-(benzenesulfonyl)-2,6-bis[1-(2-fluorophenyl)ethenyl]pyrido[2,3-b]indole (CID 66766253) is 9-(benzenesulfonyl)-2,6-bis[1-(2-fluorophenyl)ethenyl]pyrido[2,3-b]indole.
What is the SMILES notation for 9-(benzenesulfonyl)-2,6-bis[1-(2-fluorophenyl)ethenyl]pyrido[2,3-b]indole?
The canonical SMILES for 9-(benzenesulfonyl)-2,6-bis[1-(2-fluorophenyl)ethenyl]pyrido[2,3-b]indole is C=C(c1ccc2c(c1)c1ccc(C(=C)c3ccccc3F)nc1n2S(=O)(=O)c1ccccc1)c1ccccc1F.
What is the InChIKey of 9-(benzenesulfonyl)-2,6-bis[1-(2-fluorophenyl)ethenyl]pyrido[2,3-b]indole?
The InChIKey is FSXAUTQOXAPQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F2N2O2S/c1-21(25-12-6-8-14-29(25)34)23-16-19-32-28(20-23)27-17-18-31(22(2)26-13-7-9-15-30(26)35)36-33(27)37(32)40(38,39)24-10-4-3-5-11-24/h3-20H,1-2H2.
What are the key properties of 9-(benzenesulfonyl)-2,6-bis[1-(2-fluorophenyl)ethenyl]pyrido[2,3-b]indole?
9-(benzenesulfonyl)-2,6-bis[1-(2-fluorophenyl)ethenyl]pyrido[2,3-b]indole has a molecular weight of 548.61 g/mol, XLogP of 7.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(benzenesulfonyl)-2,6-bis[1-(2-fluorophenyl)ethenyl]pyrido[2,3-b]indole is sourced from PubChem (CID 66766253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).