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

C62H64F4N8O4 — CID 157256946

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

2-[5-[(3,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethylimidazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 157256946) has the molecular formula C62H64F4N8O4 and a molecular weight of 1061.24 g/mol. Its IUPAC name is 2-[5-[(3,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethylimidazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[5-[(3,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethylimidazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
• PubChem CID: 157256946
• Molecular Formula: C62H64F4N8O4
• Molecular Weight: 1061.24 g/mol
• Exact Mass: 1060.50
• IUPAC Name: 2-[5-[(3,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethylimidazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
• SMILES: Cc1ncn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3cc(F)cc(F)c3)C3CCOCC3)c2c1.Cc1ncn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3cc(F)cc(F)c3)C3CCOCC3)c2c1
• InChI: InChI=1S/2C31H32F2N4O2/c2*1-18-29(36(4)17-35-18)21-13-27-28(34-16-21)25-6-5-22(31(2,3)38)14-26(25)37(27)30(19-7-9-39-10-8-19)20-11-23(32)15-24(33)12-20/h2*5-6,11-17,19,30,38H,7-10H2,1-4H3
• InChIKey: AWZPBPOBNWMZEZ-UHFFFAOYSA-N
• XLogP: 12.84
• TPSA: 130.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.24
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 2-[5-[(3,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethylimidazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol (CID 157256946) is 2-[5-[(3,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethylimidazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol.

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

The canonical SMILES for 2-[5-[(3,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethylimidazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol is Cc1ncn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3cc(F)cc(F)c3)C3CCOCC3)c2c1.Cc1ncn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3cc(F)cc(F)c3)C3CCOCC3)c2c1.

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

The InChIKey is AWZPBPOBNWMZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H32F2N4O2/c2*1-18-29(36(4)17-35-18)21-13-27-28(34-16-21)25-6-5-22(31(2,3)38)14-26(25)37(27)30(19-7-9-39-10-8-19)20-11-23(32)15-24(33)12-20/h2*5-6,11-17,19,30,38H,7-10H2,1-4H3.

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

2-[5-[(3,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethylimidazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol has a molecular weight of 1061.24 g/mol, XLogP of 12.84, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(3,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethylimidazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol is sourced from PubChem (CID 157256946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).