2-[7-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol

C30H32FN5O2 — CID 122688356

IUPAC2-[7-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol
SMILESCc1nnn(C)c1-c1ccc2c3ncc(C(C)(C)O)cc3n(C(c3ccc(F)cc3)C3CCOCC3)c2c1
InChIInChI=1S/C30H32FN5O2/c1-18-28(35(4)34-33-18)21-7-10-24-25(15-21)36(26-16-22(30(2,3)37)17-32-27(24)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
InChIKeyDKIRJUVFEQTUKI-UHFFFAOYSA-N
MW513.62 g/mol
LogP5.68
Rot. Bonds5

About 2-[7-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol

2-[7-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol (PubChem CID 122688356) has the molecular formula C30H32FN5O2 and a molecular weight of 513.62 g/mol. Its IUPAC name is 2-[7-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[7-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol
PubChem CID122688356
Molecular FormulaC30H32FN5O2
Molecular Weight513.62 g/mol
Exact Mass513.25
IUPAC Name2-[7-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol
SMILESCc1nnn(C)c1-c1ccc2c3ncc(C(C)(C)O)cc3n(C(c3ccc(F)cc3)C3CCOCC3)c2c1
InChIInChI=1S/C30H32FN5O2/c1-18-28(35(4)34-33-18)21-7-10-24-25(15-21)36(26-16-22(30(2,3)37)17-32-27(24)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
InChIKeyDKIRJUVFEQTUKI-UHFFFAOYSA-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

Analyze 2-[7-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol with MolForge

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Related Compounds

Bms-986158
CID 118196485
2-{(7P)-7-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-3-yl}propan-2-ol
CID 122688442
2-{(3M)-3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol
CID 121422524
2-[6-fluoro-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 91810827
US10112941, Example 354
CID 118196474
US10683290, Example 11
CID 122688381
US10683290, Example 20
CID 122688409
US10683290, Example 16
CID 122688445
Bet-IN-12
CID 153697670
2-[3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 153697687
2-[9-methoxy-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 153697722
2-[8-fluoro-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol
CID 154022894

Frequently Asked Questions

What is the IUPAC name of 2-[7-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol?
The IUPAC name of 2-[7-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol (CID 122688356) is 2-[7-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol.
What is the SMILES notation for 2-[7-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol?
The canonical SMILES for 2-[7-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol is Cc1nnn(C)c1-c1ccc2c3ncc(C(C)(C)O)cc3n(C(c3ccc(F)cc3)C3CCOCC3)c2c1.
What is the InChIKey of 2-[7-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol?
The InChIKey is DKIRJUVFEQTUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O2/c1-18-28(35(4)34-33-18)21-7-10-24-25(15-21)36(26-16-22(30(2,3)37)17-32-27(24)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.
What are the key properties of 2-[7-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol?
2-[7-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-3-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-[7-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol is sourced from PubChem (CID 122688356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).