2-[3-(3,5-dimethyltriazol-4-yl)-6,8-difluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol

C30H31F2N5O2 — CID 118196472

About 2-[3-(3,5-dimethyltriazol-4-yl)-6,8-difluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol

2-[3-(3,5-dimethyltriazol-4-yl)-6,8-difluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 118196472) has the molecular formula C30H31F2N5O2 and a molecular weight of 531.61 g/mol. Its IUPAC name is 2-[3-(3,5-dimethyltriazol-4-yl)-6,8-difluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[3-(3,5-dimethyltriazol-4-yl)-6,8-difluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
• PubChem CID: 118196472
• Molecular Formula: C30H31F2N5O2
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.24
• IUPAC Name: 2-[3-(3,5-dimethyltriazol-4-yl)-6,8-difluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
• SMILES: Cc1nnn(C)c1-c1cnc2c3cc(F)c(C(C)(C)O)c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
• InChI: InChI=1S/C30H31F2N5O2/c1-17-27(36(4)35-34-17)20-14-23-26(33-16-20)21-15-22(31)24(30(2,3)38)25(32)29(21)37(23)28(18-8-6-5-7-9-18)19-10-12-39-13-11-19/h5-9,14-16,19,28,38H,10-13H2,1-4H3/t28-/m1/s1
• InChIKey: KGBWOLZDXXXBHP-MUUNZHRXSA-N
• XLogP: 5.82
• TPSA: 77.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethyltriazol-4-yl)-6,8-difluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?

The IUPAC name of 2-[3-(3,5-dimethyltriazol-4-yl)-6,8-difluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol (CID 118196472) is 2-[3-(3,5-dimethyltriazol-4-yl)-6,8-difluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol.

What is the SMILES notation for 2-[3-(3,5-dimethyltriazol-4-yl)-6,8-difluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?

The canonical SMILES for 2-[3-(3,5-dimethyltriazol-4-yl)-6,8-difluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol is Cc1nnn(C)c1-c1cnc2c3cc(F)c(C(C)(C)O)c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1.

What is the InChIKey of 2-[3-(3,5-dimethyltriazol-4-yl)-6,8-difluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?

The InChIKey is KGBWOLZDXXXBHP-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H31F2N5O2/c1-17-27(36(4)35-34-17)20-14-23-26(33-16-20)21-15-22(31)24(30(2,3)38)25(32)29(21)37(23)28(18-8-6-5-7-9-18)19-10-12-39-13-11-19/h5-9,14-16,19,28,38H,10-13H2,1-4H3/t28-/m1/s1.

What are the key properties of 2-[3-(3,5-dimethyltriazol-4-yl)-6,8-difluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?

2-[3-(3,5-dimethyltriazol-4-yl)-6,8-difluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol has a molecular weight of 531.61 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,5-dimethyltriazol-4-yl)-6,8-difluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol is sourced from PubChem (CID 118196472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).