2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indol-9-yl]-1,2-thiazolidine 1,1-dioxide

C31H33FN6O5S2 — CID 138374950

IUPAC2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indol-9-yl]-1,2-thiazolidine 1,1-dioxide
SMILESCc1nnn(C)c1-c1cnc2c3c(N4CCCS4(=O)=O)ccc(S(C)(=O)=O)c3n([C@H](c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C31H33FN6O5S2/c1-19-29(36(2)35-34-19)21-17-25-28(33-18-21)27-24(37-13-6-16-45(37,41)42)9-10-26(44(3,39)40)31(27)38(25)30(20-11-14-43-15-12-20)22-7-4-5-8-23(22)32/h4-5,7-10,17-18,20,30H,6,11-16H2,1-3H3/t30-/m0/s1
InChIKeyOKFPOIRULBBXCN-PMERELPUSA-N
MW652.77 g/mol
LogP4.39
Rot. Bonds6

About 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indol-9-yl]-1,2-thiazolidine 1,1-dioxide

2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indol-9-yl]-1,2-thiazolidine 1,1-dioxide (PubChem CID 138374950) has the molecular formula C31H33FN6O5S2 and a molecular weight of 652.77 g/mol. Its IUPAC name is 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indol-9-yl]-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indol-9-yl]-1,2-thiazolidine 1,1-dioxide
PubChem CID138374950
Molecular FormulaC31H33FN6O5S2
Molecular Weight652.77 g/mol
Exact Mass652.19
IUPAC Name2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indol-9-yl]-1,2-thiazolidine 1,1-dioxide
SMILESCc1nnn(C)c1-c1cnc2c3c(N4CCCS4(=O)=O)ccc(S(C)(=O)=O)c3n([C@H](c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C31H33FN6O5S2/c1-19-29(36(2)35-34-19)21-17-25-28(33-18-21)27-24(37-13-6-16-45(37,41)42)9-10-26(44(3,39)40)31(27)38(25)30(20-11-14-43-15-12-20)22-7-4-5-8-23(22)32/h4-5,7-10,17-18,20,30H,6,11-16H2,1-3H3/t30-/m0/s1
InChIKeyOKFPOIRULBBXCN-PMERELPUSA-N
XLogP4.39
TPSA129.28 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.77
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indol-9-yl]-1,2-thiazolidine 1,1-dioxide with MolForge

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Related Compounds

5-{7-Methanesulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]-5H-pyrido[3,2-b]indol-3-yl}-1,4-dimethyl-1H-1,2,3-triazole
CID 118196609
7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
CID 153697662
US10683290, Example 28
CID 122688390
US10174024, Example 33
CID 138374949
US10174024, Example 35
CID 138374951
US10174024, Example 40
CID 138374953
US10174024, Example 51
CID 138374957
US10174024, Example 52
CID 138374958
US10174024, Example 58
CID 138374963
US10174024, Example 69
CID 138374971
US10112941, Example 160
CID 118196295
5-{9-Fluoro-6-methanesulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]-5H-pyrido[3,2-b]indol-3-yl}-1,4-dimethyl-1H-1,2,3-triazole
CID 118196297

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indol-9-yl]-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indol-9-yl]-1,2-thiazolidine 1,1-dioxide (CID 138374950) is 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indol-9-yl]-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indol-9-yl]-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indol-9-yl]-1,2-thiazolidine 1,1-dioxide is Cc1nnn(C)c1-c1cnc2c3c(N4CCCS4(=O)=O)ccc(S(C)(=O)=O)c3n([C@H](c3ccccc3F)C3CCOCC3)c2c1.
What is the InChIKey of 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indol-9-yl]-1,2-thiazolidine 1,1-dioxide?
The InChIKey is OKFPOIRULBBXCN-PMERELPUSA-N. The full InChI is InChI=1S/C31H33FN6O5S2/c1-19-29(36(2)35-34-19)21-17-25-28(33-18-21)27-24(37-13-6-16-45(37,41)42)9-10-26(44(3,39)40)31(27)38(25)30(20-11-14-43-15-12-20)22-7-4-5-8-23(22)32/h4-5,7-10,17-18,20,30H,6,11-16H2,1-3H3/t30-/m0/s1.
What are the key properties of 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indol-9-yl]-1,2-thiazolidine 1,1-dioxide?
2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indol-9-yl]-1,2-thiazolidine 1,1-dioxide has a molecular weight of 652.77 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indol-9-yl]-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 138374950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).