9-(benzenesulfonyl)-3-chloro-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyrido[2,3-b]indole;ethane

C28H25ClN2O3S — CID 143951058

IUPAC9-(benzenesulfonyl)-3-chloro-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyrido[2,3-b]indole;ethane
SMILESCC.COc1ccc(/C=C/c2ccc3c(c2)c2cc(Cl)cnc2n3S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C26H19ClN2O3S.C2H6/c1-32-21-12-9-18(10-13-21)7-8-19-11-14-25-23(15-19)24-16-20(27)17-28-26(24)29(25)33(30,31)22-5-3-2-4-6-22;1-2/h2-17H,1H3;1-2H3/b8-7+;
InChIKeyVBENXLSZDAGHIR-USRGLUTNSA-N
MW505.04 g/mol
LogP7.29
Rot. Bonds5

About 9-(benzenesulfonyl)-3-chloro-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyrido[2,3-b]indole;ethane

9-(benzenesulfonyl)-3-chloro-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyrido[2,3-b]indole;ethane (PubChem CID 143951058) has the molecular formula C28H25ClN2O3S and a molecular weight of 505.04 g/mol. Its IUPAC name is 9-(benzenesulfonyl)-3-chloro-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyrido[2,3-b]indole;ethane.

Molecular Properties

Compound Name9-(benzenesulfonyl)-3-chloro-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyrido[2,3-b]indole;ethane
PubChem CID143951058
Molecular FormulaC28H25ClN2O3S
Molecular Weight505.04 g/mol
Exact Mass504.13
IUPAC Name9-(benzenesulfonyl)-3-chloro-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyrido[2,3-b]indole;ethane
SMILESCC.COc1ccc(/C=C/c2ccc3c(c2)c2cc(Cl)cnc2n3S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C26H19ClN2O3S.C2H6/c1-32-21-12-9-18(10-13-21)7-8-19-11-14-25-23(15-19)24-16-20(27)17-28-26(24)29(25)33(30,31)22-5-3-2-4-6-22;1-2/h2-17H,1H3;1-2H3/b8-7+;
InChIKeyVBENXLSZDAGHIR-USRGLUTNSA-N
XLogP7.29
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.04
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-(benzenesulfonyl)-2-chloro-6-[2-(4-methoxyphenyl)ethenyl]pyrido[2,3-b]indole
CID 87141046
4-[9-(benzenesulfonyl)-3-chloropyrido[2,3-b]indol-6-yl]phenol;ethane
CID 143951072
9-(benzenesulfonyl)-3-chloro-6-(1-phenylethenyl)pyrido[2,3-b]indole
CID 66766097
9-(benzenesulfonyl)-4-chloro-6-(4-methoxyphenyl)pyrido[2,3-b]indole
CID 46186693
9-(benzenesulfonyl)-3-chloro-6-(2-cyclohexylethynyl)pyrido[2,3-b]indole
CID 66766296
4-[6-[9-(benzenesulfonyl)-3-chloropyrido[2,3-b]indol-6-yl]-3-pyridinyl]morpholine
CID 46186690
9-(benzenesulfonyl)-6-(4-methoxyphenyl)-2-pentylpyrido[2,3-b]indole
CID 66766255
9-(benzenesulfonyl)-2-chloro-6-[1-(3-methoxyphenyl)ethenyl]pyrido[2,3-b]indole
CID 87141047
[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-(4-methoxyphenyl)methanol
CID 10916853
[1-(benzenesulfonyl)indol-2-yl]-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]methanol
CID 10603182
1-(benzenesulfonyl)-3-(bromomethyl)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]indole
CID 10097907
9-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethenyl]carbazole
CID 54402774

Frequently Asked Questions

What is the IUPAC name of 9-(benzenesulfonyl)-3-chloro-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyrido[2,3-b]indole;ethane?
The IUPAC name of 9-(benzenesulfonyl)-3-chloro-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyrido[2,3-b]indole;ethane (CID 143951058) is 9-(benzenesulfonyl)-3-chloro-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyrido[2,3-b]indole;ethane.
What is the SMILES notation for 9-(benzenesulfonyl)-3-chloro-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyrido[2,3-b]indole;ethane?
The canonical SMILES for 9-(benzenesulfonyl)-3-chloro-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyrido[2,3-b]indole;ethane is CC.COc1ccc(/C=C/c2ccc3c(c2)c2cc(Cl)cnc2n3S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 9-(benzenesulfonyl)-3-chloro-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyrido[2,3-b]indole;ethane?
The InChIKey is VBENXLSZDAGHIR-USRGLUTNSA-N. The full InChI is InChI=1S/C26H19ClN2O3S.C2H6/c1-32-21-12-9-18(10-13-21)7-8-19-11-14-25-23(15-19)24-16-20(27)17-28-26(24)29(25)33(30,31)22-5-3-2-4-6-22;1-2/h2-17H,1H3;1-2H3/b8-7+;.
What are the key properties of 9-(benzenesulfonyl)-3-chloro-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyrido[2,3-b]indole;ethane?
9-(benzenesulfonyl)-3-chloro-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyrido[2,3-b]indole;ethane has a molecular weight of 505.04 g/mol, XLogP of 7.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(benzenesulfonyl)-3-chloro-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyrido[2,3-b]indole;ethane is sourced from PubChem (CID 143951058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).