3-(3,5-dimethyltriazol-4-yl)-9-methylsulfonyl-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indole

C25H23F3N6O2S — CID 118201219

IUPAC3-(3,5-dimethyltriazol-4-yl)-9-methylsulfonyl-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indole
SMILESCc1nnn(C)c1-c1cnc2c3c(S(C)(=O)=O)cccc3n(C(CCC(F)(F)F)c3ccccn3)c2c1
InChIInChI=1S/C25H23F3N6O2S/c1-15-24(33(2)32-31-15)16-13-20-23(30-14-16)22-19(8-6-9-21(22)37(3,35)36)34(20)18(10-11-25(26,27)28)17-7-4-5-12-29-17/h4-9,12-14,18H,10-11H2,1-3H3
InChIKeyQNPIVDKVYDUWNS-UHFFFAOYSA-N
MW528.56 g/mol
LogP5.02
Rot. Bonds6

About 3-(3,5-dimethyltriazol-4-yl)-9-methylsulfonyl-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indole

3-(3,5-dimethyltriazol-4-yl)-9-methylsulfonyl-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indole (PubChem CID 118201219) has the molecular formula C25H23F3N6O2S and a molecular weight of 528.56 g/mol. Its IUPAC name is 3-(3,5-dimethyltriazol-4-yl)-9-methylsulfonyl-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indole.

Molecular Properties

Compound Name3-(3,5-dimethyltriazol-4-yl)-9-methylsulfonyl-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indole
PubChem CID118201219
Molecular FormulaC25H23F3N6O2S
Molecular Weight528.56 g/mol
Exact Mass528.16
IUPAC Name3-(3,5-dimethyltriazol-4-yl)-9-methylsulfonyl-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indole
SMILESCc1nnn(C)c1-c1cnc2c3c(S(C)(=O)=O)cccc3n(C(CCC(F)(F)F)c3ccccn3)c2c1
InChIInChI=1S/C25H23F3N6O2S/c1-15-24(33(2)32-31-15)16-13-20-23(30-14-16)22-19(8-6-9-21(22)37(3,35)36)34(20)18(10-11-25(26,27)28)17-7-4-5-12-29-17/h4-9,12-14,18H,10-11H2,1-3H3
InChIKeyQNPIVDKVYDUWNS-UHFFFAOYSA-N
XLogP5.02
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.56
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyltriazol-4-yl)-9-methylsulfonyl-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indole?
The IUPAC name of 3-(3,5-dimethyltriazol-4-yl)-9-methylsulfonyl-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indole (CID 118201219) is 3-(3,5-dimethyltriazol-4-yl)-9-methylsulfonyl-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indole.
What is the SMILES notation for 3-(3,5-dimethyltriazol-4-yl)-9-methylsulfonyl-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indole?
The canonical SMILES for 3-(3,5-dimethyltriazol-4-yl)-9-methylsulfonyl-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indole is Cc1nnn(C)c1-c1cnc2c3c(S(C)(=O)=O)cccc3n(C(CCC(F)(F)F)c3ccccn3)c2c1.
What is the InChIKey of 3-(3,5-dimethyltriazol-4-yl)-9-methylsulfonyl-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indole?
The InChIKey is QNPIVDKVYDUWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O2S/c1-15-24(33(2)32-31-15)16-13-20-23(30-14-16)22-19(8-6-9-21(22)37(3,35)36)34(20)18(10-11-25(26,27)28)17-7-4-5-12-29-17/h4-9,12-14,18H,10-11H2,1-3H3.
What are the key properties of 3-(3,5-dimethyltriazol-4-yl)-9-methylsulfonyl-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indole?
3-(3,5-dimethyltriazol-4-yl)-9-methylsulfonyl-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indole has a molecular weight of 528.56 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyltriazol-4-yl)-9-methylsulfonyl-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indole is sourced from PubChem (CID 118201219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).