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

C30H33FN6O3 — CID 121422531

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

2-[3-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(4-methoxy-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 121422531) has the molecular formula C30H33FN6O3 and a molecular weight of 544.63 g/mol. Its IUPAC name is 2-[3-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(4-methoxy-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[3-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(4-methoxy-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
• PubChem CID: 121422531
• Molecular Formula: C30H33FN6O3
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.26
• IUPAC Name: 2-[3-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(4-methoxy-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
• SMILES: COc1ccnc(C(C2CCOCC2)n2c3cc(C(C)(C)O)c(F)cc3c3ncc(-c4c(C)nnn4C)cc32)c1
• InChI: InChI=1S/C30H33FN6O3/c1-17-28(36(4)35-34-17)19-12-26-27(33-16-19)21-14-23(31)22(30(2,3)38)15-25(21)37(26)29(18-7-10-40-11-8-18)24-13-20(39-5)6-9-32-24/h6,9,12-16,18,29,38H,7-8,10-11H2,1-5H3
• InChIKey: VEKFQNMEROHBNG-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 100.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(4-methoxy-2-pyridinyl)-(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)-8-fluoro-5-[(4-methoxy-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol (CID 121422531) is 2-[3-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(4-methoxy-2-pyridinyl)-(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)-8-fluoro-5-[(4-methoxy-2-pyridinyl)-(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)-8-fluoro-5-[(4-methoxy-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol is COc1ccnc(C(C2CCOCC2)n2c3cc(C(C)(C)O)c(F)cc3c3ncc(-c4c(C)nnn4C)cc32)c1.

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

The InChIKey is VEKFQNMEROHBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O3/c1-17-28(36(4)35-34-17)19-12-26-27(33-16-19)21-14-23(31)22(30(2,3)38)15-25(21)37(26)29(18-7-10-40-11-8-18)24-13-20(39-5)6-9-32-24/h6,9,12-16,18,29,38H,7-8,10-11H2,1-5H3.

What are the key properties of 2-[3-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(4-methoxy-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?

2-[3-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(4-methoxy-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-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-[3-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(4-methoxy-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol is sourced from PubChem (CID 121422531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).