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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

C30H32FN7O5S2 — CID 138374951

Data last refreshed: (MolForge compound catalog, from PubChem)

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
InChIInChI=1S/C30H32FN7O5S2/c1-18-28(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/h4,6-8,11,16-17,19,29H,5,9-10,12-15H2,1-3H3
InChIKeyRTZAWQZDUBTVBH-UHFFFAOYSA-N
MW653.76 g/mol
LogP3.79
Rot. Bonds6

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 138374951) has the molecular formula C30H32FN7O5S2 and a molecular weight of 653.76 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 CID138374951
Molecular FormulaC30H32FN7O5S2
Molecular Weight653.76 g/mol
Exact Mass653.19
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
InChIInChI=1S/C30H32FN7O5S2/c1-18-28(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/h4,6-8,11,16-17,19,29H,5,9-10,12-15H2,1-3H3
InChIKeyRTZAWQZDUBTVBH-UHFFFAOYSA-N
XLogP3.79
TPSA142.17 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.76
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 138374951) 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.
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 RTZAWQZDUBTVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN7O5S2/c1-18-28(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/h4,6-8,11,16-17,19,29H,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 653.76 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 11 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 138374951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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