2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(3-methoxy-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol

C30H33FN6O3 — CID 134485958

IUPAC2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(3-methoxy-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol
SMILESCOc1cccnc1C(C1CCOCC1)n1c2cc(-c3c(C)nnn3C)c(F)cc2c2ncc(C(C)(C)O)cc21
InChIInChI=1S/C30H33FN6O3/c1-17-28(36(4)35-34-17)20-15-23-21(14-22(20)31)26-24(13-19(16-33-26)30(2,3)38)37(23)29(18-8-11-40-12-9-18)27-25(39-5)7-6-10-32-27/h6-7,10,13-16,18,29,38H,8-9,11-12H2,1-5H3
InChIKeyUGUHKLMNAXICOC-UHFFFAOYSA-N
MW544.63 g/mol
LogP5.08
Rot. Bonds6

About 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(3-methoxy-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol

2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(3-methoxy-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol (PubChem CID 134485958) has the molecular formula C30H33FN6O3 and a molecular weight of 544.63 g/mol. Its IUPAC name is 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(3-methoxy-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(3-methoxy-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol
PubChem CID134485958
Molecular FormulaC30H33FN6O3
Molecular Weight544.63 g/mol
Exact Mass544.26
IUPAC Name2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(3-methoxy-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol
SMILESCOc1cccnc1C(C1CCOCC1)n1c2cc(-c3c(C)nnn3C)c(F)cc2c2ncc(C(C)(C)O)cc21
InChIInChI=1S/C30H33FN6O3/c1-17-28(36(4)35-34-17)20-15-23-21(14-22(20)31)26-24(13-19(16-33-26)30(2,3)38)37(23)29(18-8-11-40-12-9-18)27-25(39-5)7-6-10-32-27/h6-7,10,13-16,18,29,38H,8-9,11-12H2,1-5H3
InChIKeyUGUHKLMNAXICOC-UHFFFAOYSA-N
XLogP5.08
TPSA100.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.63
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(3-methoxy-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol with MolForge

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Related Compounds

2-[7-(3,5-dimethyltriazol-4-yl)-5-[(R)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol
CID 155802732
2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol
CID 134485955
1-[8-fluoro-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]ethanone
CID 154022893
2-[7-(3,5-dimethyltriazol-4-yl)-9-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol
CID 134486005
7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylpyrido[3,2-b]indole;sulfur dioxide
CID 158280078
2-[3-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-[(3-methoxy-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 144877585
2-[3-(3,5-dimethyltriazol-4-yl)-9-methoxy-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 118196607
2-[3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 162046393
7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylsulfonylpyrido[3,2-b]indole
CID 134485992
2-[11-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]propan-2-ol
CID 166629275
2-[8-chloro-7-(3,5-dimethyltriazol-4-yl)-5-[1-(3-fluoro-2-pyridinyl)butyl]pyrido[3,2-b]indol-3-yl]propan-2-ol
CID 134485977
2-[2-chloro-3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 155182941

Frequently Asked Questions

What is the IUPAC name of 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(3-methoxy-2-pyridinyl)-(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)-8-fluoro-5-[(3-methoxy-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol (CID 134485958) is 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(3-methoxy-2-pyridinyl)-(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)-8-fluoro-5-[(3-methoxy-2-pyridinyl)-(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)-8-fluoro-5-[(3-methoxy-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol is COc1cccnc1C(C1CCOCC1)n1c2cc(-c3c(C)nnn3C)c(F)cc2c2ncc(C(C)(C)O)cc21.
What is the InChIKey of 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(3-methoxy-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol?
The InChIKey is UGUHKLMNAXICOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O3/c1-17-28(36(4)35-34-17)20-15-23-21(14-22(20)31)26-24(13-19(16-33-26)30(2,3)38)37(23)29(18-8-11-40-12-9-18)27-25(39-5)7-6-10-32-27/h6-7,10,13-16,18,29,38H,8-9,11-12H2,1-5H3.
What are the key properties of 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(3-methoxy-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol?
2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(3-methoxy-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol has a molecular weight of 544.63 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(3-methoxy-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol is sourced from PubChem (CID 134485958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).