2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-8-yl]propan-2-ol

C30H32FN5O2 — CID 118196727

IUPAC2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-8-yl]propan-2-ol
SMILESCc1nnn(C)c1-c1cnc2c3cc(C(C)(C)O)ccc3n([C@H](c3ccc(F)cc3)C3CCOCC3)c2c1
InChIInChI=1S/C30H32FN5O2/c1-18-28(35(4)34-33-18)21-15-26-27(32-17-21)24-16-22(30(2,3)37)7-10-25(24)36(26)29(20-11-13-38-14-12-20)19-5-8-23(31)9-6-19/h5-10,15-17,20,29,37H,11-14H2,1-4H3/t29-/m1/s1
InChIKeyNZEIWTVMBNDUCV-GDLZYMKVSA-N
MW513.62 g/mol
LogP5.68
Rot. Bonds5

About 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-8-yl]propan-2-ol

2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-8-yl]propan-2-ol (PubChem CID 118196727) has the molecular formula C30H32FN5O2 and a molecular weight of 513.62 g/mol. Its IUPAC name is 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-8-yl]propan-2-ol.

Molecular Properties

Compound Name2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-8-yl]propan-2-ol
PubChem CID118196727
Molecular FormulaC30H32FN5O2
Molecular Weight513.62 g/mol
Exact Mass513.25
IUPAC Name2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-8-yl]propan-2-ol
SMILESCc1nnn(C)c1-c1cnc2c3cc(C(C)(C)O)ccc3n([C@H](c3ccc(F)cc3)C3CCOCC3)c2c1
InChIInChI=1S/C30H32FN5O2/c1-18-28(35(4)34-33-18)21-15-26-27(32-17-21)24-16-22(30(2,3)37)7-10-25(24)36(26)29(20-11-13-38-14-12-20)19-5-8-23(31)9-6-19/h5-10,15-17,20,29,37H,11-14H2,1-4H3/t29-/m1/s1
InChIKeyNZEIWTVMBNDUCV-GDLZYMKVSA-N
XLogP5.68
TPSA77.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.62
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-8-yl]propan-2-ol?
The IUPAC name of 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-8-yl]propan-2-ol (CID 118196727) is 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-8-yl]propan-2-ol.
What is the SMILES notation for 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-8-yl]propan-2-ol?
The canonical SMILES for 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-8-yl]propan-2-ol is Cc1nnn(C)c1-c1cnc2c3cc(C(C)(C)O)ccc3n([C@H](c3ccc(F)cc3)C3CCOCC3)c2c1.
What is the InChIKey of 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-8-yl]propan-2-ol?
The InChIKey is NZEIWTVMBNDUCV-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H32FN5O2/c1-18-28(35(4)34-33-18)21-15-26-27(32-17-21)24-16-22(30(2,3)37)7-10-25(24)36(26)29(20-11-13-38-14-12-20)19-5-8-23(31)9-6-19/h5-10,15-17,20,29,37H,11-14H2,1-4H3/t29-/m1/s1.
What are the key properties of 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-8-yl]propan-2-ol?
2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-8-yl]propan-2-ol has a molecular weight of 513.62 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-8-yl]propan-2-ol is sourced from PubChem (CID 118196727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).