2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol

C28H32N6O3 — CID 164617536

IUPAC2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCc1cc([C@H](C2CCOCC2)n2c3cc(C(C)(C)O)ccc3c3ncc(-c4c(C)nnn4C)cc32)no1
InChIInChI=1S/C28H32N6O3/c1-16-12-22(31-37-16)27(18-8-10-36-11-9-18)34-23-14-20(28(3,4)35)6-7-21(23)25-24(34)13-19(15-29-25)26-17(2)30-32-33(26)5/h6-7,12-15,18,27,35H,8-11H2,1-5H3/t27-/m0/s1
InChIKeyWFFRALIRWDMZPW-MHZLTWQESA-N
MW500.60 g/mol
LogP4.83
Rot. Bonds5

About 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol

2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 164617536) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol.

Molecular Properties

Compound Name2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
PubChem CID164617536
Molecular FormulaC28H32N6O3
Molecular Weight500.60 g/mol
Exact Mass500.25
IUPAC Name2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCc1cc([C@H](C2CCOCC2)n2c3cc(C(C)(C)O)ccc3c3ncc(-c4c(C)nnn4C)cc32)no1
InChIInChI=1S/C28H32N6O3/c1-16-12-22(31-37-16)27(18-8-10-36-11-9-18)34-23-14-20(28(3,4)35)6-7-21(23)25-24(34)13-19(15-29-25)26-17(2)30-32-33(26)5/h6-7,12-15,18,27,35H,8-11H2,1-5H3/t27-/m0/s1
InChIKeyWFFRALIRWDMZPW-MHZLTWQESA-N
XLogP4.83
TPSA104.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
The IUPAC name of 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol (CID 164617536) is 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol.
What is the SMILES notation for 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
The canonical SMILES for 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol is Cc1cc([C@H](C2CCOCC2)n2c3cc(C(C)(C)O)ccc3c3ncc(-c4c(C)nnn4C)cc32)no1.
What is the InChIKey of 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
The InChIKey is WFFRALIRWDMZPW-MHZLTWQESA-N. The full InChI is InChI=1S/C28H32N6O3/c1-16-12-22(31-37-16)27(18-8-10-36-11-9-18)34-23-14-20(28(3,4)35)6-7-21(23)25-24(34)13-19(15-29-25)26-17(2)30-32-33(26)5/h6-7,12-15,18,27,35H,8-11H2,1-5H3/t27-/m0/s1.
What are the key properties of 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol has a molecular weight of 500.60 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol is sourced from PubChem (CID 164617536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).