9-(2,2-difluoropropoxy)-3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole

C31H33F2N5O4S — CID 121422506

IUPAC9-(2,2-difluoropropoxy)-3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
SMILESCc1nnn(C)c1-c1cnc2c3c(OCC(C)(F)F)ccc(S(C)(=O)=O)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C31H33F2N5O4S/c1-19-28(37(3)36-35-19)22-16-23-27(34-17-22)26-24(42-18-31(2,32)33)10-11-25(43(4,39)40)30(26)38(23)29(20-8-6-5-7-9-20)21-12-14-41-15-13-21/h5-11,16-17,21,29H,12-15,18H2,1-4H3/t29-/m1/s1
InChIKeyAPYRRNPIRZHNJU-GDLZYMKVSA-N
MW609.70 g/mol
LogP5.75
Rot. Bonds8

About 9-(2,2-difluoropropoxy)-3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole

9-(2,2-difluoropropoxy)-3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole (PubChem CID 121422506) has the molecular formula C31H33F2N5O4S and a molecular weight of 609.70 g/mol. Its IUPAC name is 9-(2,2-difluoropropoxy)-3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole.

Molecular Properties

Compound Name9-(2,2-difluoropropoxy)-3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
PubChem CID121422506
Molecular FormulaC31H33F2N5O4S
Molecular Weight609.70 g/mol
Exact Mass609.22
IUPAC Name9-(2,2-difluoropropoxy)-3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
SMILESCc1nnn(C)c1-c1cnc2c3c(OCC(C)(F)F)ccc(S(C)(=O)=O)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C31H33F2N5O4S/c1-19-28(37(3)36-35-19)22-16-23-27(34-17-22)26-24(42-18-31(2,32)33)10-11-25(43(4,39)40)30(26)38(23)29(20-8-6-5-7-9-20)21-12-14-41-15-13-21/h5-11,16-17,21,29H,12-15,18H2,1-4H3/t29-/m1/s1
InChIKeyAPYRRNPIRZHNJU-GDLZYMKVSA-N
XLogP5.75
TPSA101.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.70
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-(2,2-difluoropropoxy)-3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
The IUPAC name of 9-(2,2-difluoropropoxy)-3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole (CID 121422506) is 9-(2,2-difluoropropoxy)-3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole.
What is the SMILES notation for 9-(2,2-difluoropropoxy)-3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
The canonical SMILES for 9-(2,2-difluoropropoxy)-3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole is Cc1nnn(C)c1-c1cnc2c3c(OCC(C)(F)F)ccc(S(C)(=O)=O)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 9-(2,2-difluoropropoxy)-3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
The InChIKey is APYRRNPIRZHNJU-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H33F2N5O4S/c1-19-28(37(3)36-35-19)22-16-23-27(34-17-22)26-24(42-18-31(2,32)33)10-11-25(43(4,39)40)30(26)38(23)29(20-8-6-5-7-9-20)21-12-14-41-15-13-21/h5-11,16-17,21,29H,12-15,18H2,1-4H3/t29-/m1/s1.
What are the key properties of 9-(2,2-difluoropropoxy)-3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
9-(2,2-difluoropropoxy)-3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole has a molecular weight of 609.70 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,2-difluoropropoxy)-3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole is sourced from PubChem (CID 121422506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).