2-[5-[(2,6-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol

C31H31F2N3O3 — CID 118196659

About 2-[5-[(2,6-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol

2-[5-[(2,6-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 118196659) has the molecular formula C31H31F2N3O3 and a molecular weight of 531.60 g/mol. Its IUPAC name is 2-[5-[(2,6-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[5-[(2,6-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
• PubChem CID: 118196659
• Molecular Formula: C31H31F2N3O3
• Molecular Weight: 531.60 g/mol
• Exact Mass: 531.23
• IUPAC Name: 2-[5-[(2,6-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
• SMILES: Cc1noc(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3c(F)cccc3F)C3CCOCC3)c2c1
• InChI: InChI=1S/C31H31F2N3O3/c1-17-27(18(2)39-35-17)20-14-26-29(34-16-20)22-9-8-21(31(3,4)37)15-25(22)36(26)30(19-10-12-38-13-11-19)28-23(32)6-5-7-24(28)33/h5-9,14-16,19,30,37H,10-13H2,1-4H3
• InChIKey: ODWQAHYEEOBGJO-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 73.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.60
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2,6-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol?

The IUPAC name of 2-[5-[(2,6-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol (CID 118196659) is 2-[5-[(2,6-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol.

What is the SMILES notation for 2-[5-[(2,6-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol?

The canonical SMILES for 2-[5-[(2,6-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol is Cc1noc(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3c(F)cccc3F)C3CCOCC3)c2c1.

What is the InChIKey of 2-[5-[(2,6-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol?

The InChIKey is ODWQAHYEEOBGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N3O3/c1-17-27(18(2)39-35-17)20-14-26-29(34-16-20)22-9-8-21(31(3,4)37)15-25(22)36(26)30(19-10-12-38-13-11-19)28-23(32)6-5-7-24(28)33/h5-9,14-16,19,30,37H,10-13H2,1-4H3.

What are the key properties of 2-[5-[(2,6-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol?

2-[5-[(2,6-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol has a molecular weight of 531.60 g/mol, XLogP of 6.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(2,6-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol is sourced from PubChem (CID 118196659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).