4-[9-(benzenesulfonyl)-3-chloropyrido[2,3-b]indol-6-yl]phenol;ethane

C25H21ClN2O3S — CID 143951072

IUPAC4-[9-(benzenesulfonyl)-3-chloropyrido[2,3-b]indol-6-yl]phenol;ethane
SMILESCC.O=S(=O)(c1ccccc1)n1c2ccc(-c3ccc(O)cc3)cc2c2cc(Cl)cnc21
InChIInChI=1S/C23H15ClN2O3S.C2H6/c24-17-13-21-20-12-16(15-6-9-18(27)10-7-15)8-11-22(20)26(23(21)25-14-17)30(28,29)19-4-2-1-3-5-19;1-2/h1-14,27H;1-2H3
InChIKeyKGEPHXWMXMRGEX-UHFFFAOYSA-N
MW464.97 g/mol
LogP6.48
Rot. Bonds3

About 4-[9-(benzenesulfonyl)-3-chloropyrido[2,3-b]indol-6-yl]phenol;ethane

4-[9-(benzenesulfonyl)-3-chloropyrido[2,3-b]indol-6-yl]phenol;ethane (PubChem CID 143951072) has the molecular formula C25H21ClN2O3S and a molecular weight of 464.97 g/mol. Its IUPAC name is 4-[9-(benzenesulfonyl)-3-chloropyrido[2,3-b]indol-6-yl]phenol;ethane.

Molecular Properties

Compound Name4-[9-(benzenesulfonyl)-3-chloropyrido[2,3-b]indol-6-yl]phenol;ethane
PubChem CID143951072
Molecular FormulaC25H21ClN2O3S
Molecular Weight464.97 g/mol
Exact Mass464.10
IUPAC Name4-[9-(benzenesulfonyl)-3-chloropyrido[2,3-b]indol-6-yl]phenol;ethane
SMILESCC.O=S(=O)(c1ccccc1)n1c2ccc(-c3ccc(O)cc3)cc2c2cc(Cl)cnc21
InChIInChI=1S/C23H15ClN2O3S.C2H6/c24-17-13-21-20-12-16(15-6-9-18(27)10-7-15)8-11-22(20)26(23(21)25-14-17)30(28,29)19-4-2-1-3-5-19;1-2/h1-14,27H;1-2H3
InChIKeyKGEPHXWMXMRGEX-UHFFFAOYSA-N
XLogP6.48
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.97
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-(benzenesulfonyl)-3-chloro-6-(1-phenylethenyl)pyrido[2,3-b]indole
CID 66766097
4-[6-[9-(benzenesulfonyl)-3-chloropyrido[2,3-b]indol-6-yl]-3-pyridinyl]morpholine
CID 46186690
9-(benzenesulfonyl)-3-chloro-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyrido[2,3-b]indole;ethane
CID 143951058
9-(benzenesulfonyl)-3-chloro-6-(2-cyclohexylethynyl)pyrido[2,3-b]indole
CID 66766296
9-(benzenesulfonyl)-4-chloro-6-(4-methoxyphenyl)pyrido[2,3-b]indole
CID 46186693
9-[9-(benzenesulfonyl)-6-(3,6-diphenylcarbazol-9-yl)carbazol-3-yl]-3,6-diphenylcarbazole
CID 88878835
3-[4-[9-(benzenesulfonyl)-4-chloropyrido[2,3-b]indol-6-yl]phenoxy]-N,N-diethylpropan-1-amine
CID 68738545
9-(benzenesulfonyl)-2-chloro-6-(3-nitrophenyl)pyrido[2,3-b]indole
CID 46186443
4-amino-8-(benzenesulfonyl)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-ol
CID 70942325
1-(benzenesulfonyl)-5-chloro-3-methylindole-2-sulfonyl chloride
CID 88924885
1-(benzenesulfonyl)-2,3-bis(4-chlorophenyl)indole
CID 15473667
[4-[5-acetyloxy-1-(benzenesulfonyl)-3-chloroindol-2-yl]phenyl] acetate
CID 10051000

Frequently Asked Questions

What is the IUPAC name of 4-[9-(benzenesulfonyl)-3-chloropyrido[2,3-b]indol-6-yl]phenol;ethane?
The IUPAC name of 4-[9-(benzenesulfonyl)-3-chloropyrido[2,3-b]indol-6-yl]phenol;ethane (CID 143951072) is 4-[9-(benzenesulfonyl)-3-chloropyrido[2,3-b]indol-6-yl]phenol;ethane.
What is the SMILES notation for 4-[9-(benzenesulfonyl)-3-chloropyrido[2,3-b]indol-6-yl]phenol;ethane?
The canonical SMILES for 4-[9-(benzenesulfonyl)-3-chloropyrido[2,3-b]indol-6-yl]phenol;ethane is CC.O=S(=O)(c1ccccc1)n1c2ccc(-c3ccc(O)cc3)cc2c2cc(Cl)cnc21.
What is the InChIKey of 4-[9-(benzenesulfonyl)-3-chloropyrido[2,3-b]indol-6-yl]phenol;ethane?
The InChIKey is KGEPHXWMXMRGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN2O3S.C2H6/c24-17-13-21-20-12-16(15-6-9-18(27)10-7-15)8-11-22(20)26(23(21)25-14-17)30(28,29)19-4-2-1-3-5-19;1-2/h1-14,27H;1-2H3.
What are the key properties of 4-[9-(benzenesulfonyl)-3-chloropyrido[2,3-b]indol-6-yl]phenol;ethane?
4-[9-(benzenesulfonyl)-3-chloropyrido[2,3-b]indol-6-yl]phenol;ethane has a molecular weight of 464.97 g/mol, XLogP of 6.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(benzenesulfonyl)-3-chloropyrido[2,3-b]indol-6-yl]phenol;ethane is sourced from PubChem (CID 143951072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).