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

C26H19ClN2O3S — CID 87141047

IUPAC9-(benzenesulfonyl)-2-chloro-6-[1-(3-methoxyphenyl)ethenyl]pyrido[2,3-b]indole
SMILESC=C(c1cccc(OC)c1)c1ccc2c(c1)c1ccc(Cl)nc1n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H19ClN2O3S/c1-17(18-7-6-8-20(15-18)32-2)19-11-13-24-23(16-19)22-12-14-25(27)28-26(22)29(24)33(30,31)21-9-4-3-5-10-21/h3-16H,1H2,2H3
InChIKeyOGXDMKKBEUKIAZ-UHFFFAOYSA-N
MW474.97 g/mol
LogP6.15
Rot. Bonds5

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

9-(benzenesulfonyl)-2-chloro-6-[1-(3-methoxyphenyl)ethenyl]pyrido[2,3-b]indole (PubChem CID 87141047) has the molecular formula C26H19ClN2O3S and a molecular weight of 474.97 g/mol. Its IUPAC name is 9-(benzenesulfonyl)-2-chloro-6-[1-(3-methoxyphenyl)ethenyl]pyrido[2,3-b]indole.

Molecular Properties

Compound Name9-(benzenesulfonyl)-2-chloro-6-[1-(3-methoxyphenyl)ethenyl]pyrido[2,3-b]indole
PubChem CID87141047
Molecular FormulaC26H19ClN2O3S
Molecular Weight474.97 g/mol
Exact Mass474.08
IUPAC Name9-(benzenesulfonyl)-2-chloro-6-[1-(3-methoxyphenyl)ethenyl]pyrido[2,3-b]indole
SMILESC=C(c1cccc(OC)c1)c1ccc2c(c1)c1ccc(Cl)nc1n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H19ClN2O3S/c1-17(18-7-6-8-20(15-18)32-2)19-11-13-24-23(16-19)22-12-14-25(27)28-26(22)29(24)33(30,31)21-9-4-3-5-10-21/h3-16H,1H2,2H3
InChIKeyOGXDMKKBEUKIAZ-UHFFFAOYSA-N
XLogP6.15
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 ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-(benzenesulfonyl)-2,6-bis[1-(3-methoxyphenyl)ethenyl]pyrido[2,3-b]indole
CID 68735872
9-(benzenesulfonyl)-2-chloro-6-[2-(4-methoxyphenyl)ethenyl]pyrido[2,3-b]indole
CID 87141046
9-(benzenesulfonyl)-3-chloro-6-(1-phenylethenyl)pyrido[2,3-b]indole
CID 66766097
9-(benzenesulfonyl)-2,6-bis[1-(2-fluorophenyl)ethenyl]pyrido[2,3-b]indole
CID 66766253
9-(benzenesulfonyl)-2-chloro-6-(3-nitrophenyl)pyrido[2,3-b]indole
CID 46186443
1-methoxy-3-(1-phenylethenyl)benzene
CID 15680509
9-(benzenesulfonyl)-4-chloro-6-(4-methoxyphenyl)pyrido[2,3-b]indole
CID 46186693
9-(benzenesulfonyl)-6-(4-methoxyphenyl)-2-pentylpyrido[2,3-b]indole
CID 66766255
9-(benzenesulfonyl)-3-chloro-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyrido[2,3-b]indole;ethane
CID 143951058
[1-(benzenesulfonyl)-5-phenylmethoxyindol-2-yl]-(3-methoxyphenyl)methanone
CID 10929155
1-(benzenesulfonyl)-2-bromo-6-chloropyrrolo[2,3-b]pyridine
CID 121228695
[5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 3-methoxybenzoate
CID 100818513

Frequently Asked Questions

What is the IUPAC name of 9-(benzenesulfonyl)-2-chloro-6-[1-(3-methoxyphenyl)ethenyl]pyrido[2,3-b]indole?
The IUPAC name of 9-(benzenesulfonyl)-2-chloro-6-[1-(3-methoxyphenyl)ethenyl]pyrido[2,3-b]indole (CID 87141047) is 9-(benzenesulfonyl)-2-chloro-6-[1-(3-methoxyphenyl)ethenyl]pyrido[2,3-b]indole.
What is the SMILES notation for 9-(benzenesulfonyl)-2-chloro-6-[1-(3-methoxyphenyl)ethenyl]pyrido[2,3-b]indole?
The canonical SMILES for 9-(benzenesulfonyl)-2-chloro-6-[1-(3-methoxyphenyl)ethenyl]pyrido[2,3-b]indole is C=C(c1cccc(OC)c1)c1ccc2c(c1)c1ccc(Cl)nc1n2S(=O)(=O)c1ccccc1.
What is the InChIKey of 9-(benzenesulfonyl)-2-chloro-6-[1-(3-methoxyphenyl)ethenyl]pyrido[2,3-b]indole?
The InChIKey is OGXDMKKBEUKIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O3S/c1-17(18-7-6-8-20(15-18)32-2)19-11-13-24-23(16-19)22-12-14-25(27)28-26(22)29(24)33(30,31)21-9-4-3-5-10-21/h3-16H,1H2,2H3.
What are the key properties of 9-(benzenesulfonyl)-2-chloro-6-[1-(3-methoxyphenyl)ethenyl]pyrido[2,3-b]indole?
9-(benzenesulfonyl)-2-chloro-6-[1-(3-methoxyphenyl)ethenyl]pyrido[2,3-b]indole has a molecular weight of 474.97 g/mol, XLogP of 6.15, 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-[1-(3-methoxyphenyl)ethenyl]pyrido[2,3-b]indole is sourced from PubChem (CID 87141047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).