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

C60H64F2N14O10S4 — CID 159402183

IUPAC2-[3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(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(c3ncccc3F)C3CCOCC3)c2c1.Cc1nnn(C)c1-c1cnc2c3c(N4CCCS4(=O)=O)ccc(S(C)(=O)=O)c3n(C(c3ncccc3F)C3CCOCC3)c2c1
InChIInChI=1S/2C30H32FN7O5S2/c2*1-18-28(36(2)35-34-18)20-16-23-27(33-17-20)25-22(37-12-5-15-45(37,41)42)7-8-24(44(3,39)40)30(25)38(23)29(19-9-13-43-14-10-19)26-21(31)6-4-11-32-26/h2*4,6-8,11,16-17,19,29H,5,9-10,12-15H2,1-3H3
InChIKeyLNMCGYZDKOCPLV-UHFFFAOYSA-N
MW1307.52 g/mol
LogP7.57
Rot. Bonds12

About 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(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-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indol-9-yl]-1,2-thiazolidine 1,1-dioxide (PubChem CID 159402183) has the molecular formula C60H64F2N14O10S4 and a molecular weight of 1307.52 g/mol. Its IUPAC name is 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(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-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indol-9-yl]-1,2-thiazolidine 1,1-dioxide
PubChem CID159402183
Molecular FormulaC60H64F2N14O10S4
Molecular Weight1307.52 g/mol
Exact Mass1306.38
IUPAC Name2-[3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(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(c3ncccc3F)C3CCOCC3)c2c1.Cc1nnn(C)c1-c1cnc2c3c(N4CCCS4(=O)=O)ccc(S(C)(=O)=O)c3n(C(c3ncccc3F)C3CCOCC3)c2c1
InChIInChI=1S/2C30H32FN7O5S2/c2*1-18-28(36(2)35-34-18)20-16-23-27(33-17-20)25-22(37-12-5-15-45(37,41)42)7-8-24(44(3,39)40)30(25)38(23)29(19-9-13-43-14-10-19)26-21(31)6-4-11-32-26/h2*4,6-8,11,16-17,19,29H,5,9-10,12-15H2,1-3H3
InChIKeyLNMCGYZDKOCPLV-UHFFFAOYSA-N
XLogP7.57
TPSA284.34 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds12
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001307.52
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(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-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indol-9-yl]-1,2-thiazolidine 1,1-dioxide (CID 159402183) is 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(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-[(3-fluoro-2-pyridinyl)-(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-[(3-fluoro-2-pyridinyl)-(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(c3ncccc3F)C3CCOCC3)c2c1.Cc1nnn(C)c1-c1cnc2c3c(N4CCCS4(=O)=O)ccc(S(C)(=O)=O)c3n(C(c3ncccc3F)C3CCOCC3)c2c1.
What is the InChIKey of 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indol-9-yl]-1,2-thiazolidine 1,1-dioxide?
The InChIKey is LNMCGYZDKOCPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H32FN7O5S2/c2*1-18-28(36(2)35-34-18)20-16-23-27(33-17-20)25-22(37-12-5-15-45(37,41)42)7-8-24(44(3,39)40)30(25)38(23)29(19-9-13-43-14-10-19)26-21(31)6-4-11-32-26/h2*4,6-8,11,16-17,19,29H,5,9-10,12-15H2,1-3H3.
What are the key properties of 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(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-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indol-9-yl]-1,2-thiazolidine 1,1-dioxide has a molecular weight of 1307.52 g/mol, XLogP of 7.57, 12 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indol-9-yl]-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 159402183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).