2-[5-[(2,3-difluoro-4-methoxyphenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol

C31H33F2N5O3 — CID 118196587

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

2-[5-[(2,3-difluoro-4-methoxyphenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 118196587) has the molecular formula C31H33F2N5O3 and a molecular weight of 561.63 g/mol. Its IUPAC name is 2-[5-[(2,3-difluoro-4-methoxyphenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[5-[(2,3-difluoro-4-methoxyphenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
• PubChem CID: 118196587
• Molecular Formula: C31H33F2N5O3
• Molecular Weight: 561.63 g/mol
• Exact Mass: 561.26
• IUPAC Name: 2-[5-[(2,3-difluoro-4-methoxyphenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
• SMILES: COc1ccc(C(C2CCOCC2)n2c3cc(C(C)(C)O)ccc3c3ncc(-c4c(C)nnn4C)cc32)c(F)c1F
• InChI: InChI=1S/C31H33F2N5O3/c1-17-29(37(4)36-35-17)19-14-24-28(34-16-19)21-7-6-20(31(2,3)39)15-23(21)38(24)30(18-10-12-41-13-11-18)22-8-9-25(40-5)27(33)26(22)32/h6-9,14-16,18,30,39H,10-13H2,1-5H3
• InChIKey: ZIKRJMULXVHQQD-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 87.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.63
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[5-[(2,3-difluoro-4-methoxyphenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol (CID 118196587) is 2-[5-[(2,3-difluoro-4-methoxyphenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol.

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

The canonical SMILES for 2-[5-[(2,3-difluoro-4-methoxyphenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol is COc1ccc(C(C2CCOCC2)n2c3cc(C(C)(C)O)ccc3c3ncc(-c4c(C)nnn4C)cc32)c(F)c1F.

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

The InChIKey is ZIKRJMULXVHQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N5O3/c1-17-29(37(4)36-35-17)19-14-24-28(34-16-19)21-7-6-20(31(2,3)39)15-23(21)38(24)30(18-10-12-41-13-11-18)22-8-9-25(40-5)27(33)26(22)32/h6-9,14-16,18,30,39H,10-13H2,1-5H3.

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

2-[5-[(2,3-difluoro-4-methoxyphenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol has a molecular weight of 561.63 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(2,3-difluoro-4-methoxyphenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol is sourced from PubChem (CID 118196587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).