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

C28H31FN6O3 — CID 134485955

IUPAC2-[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
SMILESCc1cc(C(C2CCOCC2)n2c3cc(-c4c(C)nnn4C)c(F)cc3c3ncc(C(C)(C)O)cc32)no1
InChIInChI=1S/C28H31FN6O3/c1-15-10-22(32-38-15)27(17-6-8-37-9-7-17)35-23-13-19(26-16(2)31-33-34(26)5)21(29)12-20(23)25-24(35)11-18(14-30-25)28(3,4)36/h10-14,17,27,36H,6-9H2,1-5H3
InChIKeyOPGYUCHNVCWIIN-UHFFFAOYSA-N
MW518.59 g/mol
LogP4.97
Rot. Bonds5

About 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

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 (PubChem CID 134485955) has the molecular formula C28H31FN6O3 and a molecular weight of 518.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID134485955
Molecular FormulaC28H31FN6O3
Molecular Weight518.59 g/mol
Exact Mass518.24
IUPAC Name2-[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
SMILESCc1cc(C(C2CCOCC2)n2c3cc(-c4c(C)nnn4C)c(F)cc3c3ncc(C(C)(C)O)cc32)no1
InChIInChI=1S/C28H31FN6O3/c1-15-10-22(32-38-15)27(17-6-8-37-9-7-17)35-23-13-19(26-16(2)31-33-34(26)5)21(29)12-20(23)25-24(35)11-18(14-30-25)28(3,4)36/h10-14,17,27,36H,6-9H2,1-5H3
InChIKeyOPGYUCHNVCWIIN-UHFFFAOYSA-N
XLogP4.97
TPSA104.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C(C2CCOCC2)n2c3cc(-c4c(C)nnn4C)c(F)cc3c3ncc(C(C)(C)O)cc32)no1.
What is the InChIKey of 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?
The InChIKey is OPGYUCHNVCWIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O3/c1-15-10-22(32-38-15)27(17-6-8-37-9-7-17)35-23-13-19(26-16(2)31-33-34(26)5)21(29)12-20(23)25-24(35)11-18(14-30-25)28(3,4)36/h10-14,17,27,36H,6-9H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 518.59 g/mol, XLogP of 4.97, 5 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-[(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol is sourced from PubChem (CID 134485955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).