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

C29H27FN4O4 — CID 118196392

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

methyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-7-carboxylate (PubChem CID 118196392) has the molecular formula C29H27FN4O4 and a molecular weight of 514.56 g/mol. Its IUPAC name is methyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-7-carboxylate.

Molecular Properties

• Compound Name: methyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-7-carboxylate
• PubChem CID: 118196392
• Molecular Formula: C29H27FN4O4
• Molecular Weight: 514.56 g/mol
• Exact Mass: 514.20
• IUPAC Name: methyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-7-carboxylate
• SMILES: COC(=O)c1ccc2c3ncc(-c4c(C)noc4C)cc3n(C(c3ccncc3F)C3CCOCC3)c2c1
• InChI: InChI=1S/C29H27FN4O4/c1-16-26(17(2)38-33-16)20-13-25-27(32-14-20)22-5-4-19(29(35)36-3)12-24(22)34(25)28(18-7-10-37-11-8-18)21-6-9-31-15-23(21)30/h4-6,9,12-15,18,28H,7-8,10-11H2,1-3H3
• InChIKey: BWAJYRMFDMBBAR-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 92.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.56
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-7-carboxylate (CID 118196392) is methyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-7-carboxylate.

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

The canonical SMILES for methyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-7-carboxylate is COC(=O)c1ccc2c3ncc(-c4c(C)noc4C)cc3n(C(c3ccncc3F)C3CCOCC3)c2c1.

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

The InChIKey is BWAJYRMFDMBBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O4/c1-16-26(17(2)38-33-16)20-13-25-27(32-14-20)22-5-4-19(29(35)36-3)12-24(22)34(25)28(18-7-10-37-11-8-18)21-6-9-31-15-23(21)30/h4-6,9,12-15,18,28H,7-8,10-11H2,1-3H3.

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

methyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-7-carboxylate has a molecular weight of 514.56 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-7-carboxylate is sourced from PubChem (CID 118196392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).