methyl 7-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylate

C36H32FN3O4 — CID 122688879

About methyl 7-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylate

methyl 7-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylate (PubChem CID 122688879) has the molecular formula C36H32FN3O4 and a molecular weight of 589.67 g/mol. Its IUPAC name is methyl 7-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 7-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylate
• PubChem CID: 122688879
• Molecular Formula: C36H32FN3O4
• Molecular Weight: 589.67 g/mol
• Exact Mass: 589.24
• IUPAC Name: methyl 7-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylate
• SMILES: COC(=O)c1cnc2c3ccc(-c4ccc(-c5c(C)noc5C)cc4)cc3n(C(c3ccccc3F)C3CCOCC3)c2c1
• InChI: InChI=1S/C36H32FN3O4/c1-21-33(22(2)44-39-21)24-10-8-23(9-11-24)26-12-13-29-31(18-26)40(32-19-27(36(41)42-3)20-38-34(29)32)35(25-14-16-43-17-15-25)28-6-4-5-7-30(28)37/h4-13,18-20,25,35H,14-17H2,1-3H3
• InChIKey: PEECGCAHELWWGR-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 79.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.67
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 7-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylate?

The IUPAC name of methyl 7-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylate (CID 122688879) is methyl 7-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylate.

What is the SMILES notation for methyl 7-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylate?

The canonical SMILES for methyl 7-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylate is COC(=O)c1cnc2c3ccc(-c4ccc(-c5c(C)noc5C)cc4)cc3n(C(c3ccccc3F)C3CCOCC3)c2c1.

What is the InChIKey of methyl 7-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylate?

The InChIKey is PEECGCAHELWWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32FN3O4/c1-21-33(22(2)44-39-21)24-10-8-23(9-11-24)26-12-13-29-31(18-26)40(32-19-27(36(41)42-3)20-38-34(29)32)35(25-14-16-43-17-15-25)28-6-4-5-7-30(28)37/h4-13,18-20,25,35H,14-17H2,1-3H3.

What are the key properties of methyl 7-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylate?

methyl 7-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylate has a molecular weight of 589.67 g/mol, XLogP of 8.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylate is sourced from PubChem (CID 122688879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).