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

C35H28N2O4S — CID 68735872

IUPAC9-(benzenesulfonyl)-2,6-bis[1-(3-methoxyphenyl)ethenyl]pyrido[2,3-b]indole
SMILESC=C(c1cccc(OC)c1)c1ccc2c(c1)c1ccc(C(=C)c3cccc(OC)c3)nc1n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H28N2O4S/c1-23(25-10-8-12-28(20-25)40-3)27-16-19-34-32(22-27)31-17-18-33(24(2)26-11-9-13-29(21-26)41-4)36-35(31)37(34)42(38,39)30-14-6-5-7-15-30/h5-22H,1-2H2,3-4H3
InChIKeyKYLPVHUCUYTKAA-UHFFFAOYSA-N
MW572.69 g/mol
LogP7.57
Rot. Bonds8

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

9-(benzenesulfonyl)-2,6-bis[1-(3-methoxyphenyl)ethenyl]pyrido[2,3-b]indole (PubChem CID 68735872) has the molecular formula C35H28N2O4S and a molecular weight of 572.69 g/mol. Its IUPAC name is 9-(benzenesulfonyl)-2,6-bis[1-(3-methoxyphenyl)ethenyl]pyrido[2,3-b]indole.

Molecular Properties

Compound Name9-(benzenesulfonyl)-2,6-bis[1-(3-methoxyphenyl)ethenyl]pyrido[2,3-b]indole
PubChem CID68735872
Molecular FormulaC35H28N2O4S
Molecular Weight572.69 g/mol
Exact Mass572.18
IUPAC Name9-(benzenesulfonyl)-2,6-bis[1-(3-methoxyphenyl)ethenyl]pyrido[2,3-b]indole
SMILESC=C(c1cccc(OC)c1)c1ccc2c(c1)c1ccc(C(=C)c3cccc(OC)c3)nc1n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H28N2O4S/c1-23(25-10-8-12-28(20-25)40-3)27-16-19-34-32(22-27)31-17-18-33(24(2)26-11-9-13-29(21-26)41-4)36-35(31)37(34)42(38,39)30-14-6-5-7-15-30/h5-22H,1-2H2,3-4H3
InChIKeyKYLPVHUCUYTKAA-UHFFFAOYSA-N
XLogP7.57
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.69
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(benzenesulfonyl)-2,6-bis[1-(3-methoxyphenyl)ethenyl]pyrido[2,3-b]indole?
The IUPAC name of 9-(benzenesulfonyl)-2,6-bis[1-(3-methoxyphenyl)ethenyl]pyrido[2,3-b]indole (CID 68735872) is 9-(benzenesulfonyl)-2,6-bis[1-(3-methoxyphenyl)ethenyl]pyrido[2,3-b]indole.
What is the SMILES notation for 9-(benzenesulfonyl)-2,6-bis[1-(3-methoxyphenyl)ethenyl]pyrido[2,3-b]indole?
The canonical SMILES for 9-(benzenesulfonyl)-2,6-bis[1-(3-methoxyphenyl)ethenyl]pyrido[2,3-b]indole is C=C(c1cccc(OC)c1)c1ccc2c(c1)c1ccc(C(=C)c3cccc(OC)c3)nc1n2S(=O)(=O)c1ccccc1.
What is the InChIKey of 9-(benzenesulfonyl)-2,6-bis[1-(3-methoxyphenyl)ethenyl]pyrido[2,3-b]indole?
The InChIKey is KYLPVHUCUYTKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N2O4S/c1-23(25-10-8-12-28(20-25)40-3)27-16-19-34-32(22-27)31-17-18-33(24(2)26-11-9-13-29(21-26)41-4)36-35(31)37(34)42(38,39)30-14-6-5-7-15-30/h5-22H,1-2H2,3-4H3.
What are the key properties of 9-(benzenesulfonyl)-2,6-bis[1-(3-methoxyphenyl)ethenyl]pyrido[2,3-b]indole?
9-(benzenesulfonyl)-2,6-bis[1-(3-methoxyphenyl)ethenyl]pyrido[2,3-b]indole has a molecular weight of 572.69 g/mol, XLogP of 7.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(benzenesulfonyl)-2,6-bis[1-(3-methoxyphenyl)ethenyl]pyrido[2,3-b]indole is sourced from PubChem (CID 68735872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).