1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]-2-methylpropan-2-ol

C31H34FN5O2 — CID 118196578

About 1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]-2-methylpropan-2-ol

1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]-2-methylpropan-2-ol (PubChem CID 118196578) has the molecular formula C31H34FN5O2 and a molecular weight of 527.64 g/mol. Its IUPAC name is 1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]-2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]-2-methylpropan-2-ol
• PubChem CID: 118196578
• Molecular Formula: C31H34FN5O2
• Molecular Weight: 527.64 g/mol
• Exact Mass: 527.27
• IUPAC Name: 1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]-2-methylpropan-2-ol
• SMILES: Cc1nnn(C)c1-c1cnc2c3ccc(CC(C)(C)O)cc3n([C@H](c3ccc(F)cc3)C3CCOCC3)c2c1
• InChI: InChI=1S/C31H34FN5O2/c1-19-29(36(4)35-34-19)23-16-27-28(33-18-23)25-10-5-20(17-31(2,3)38)15-26(25)37(27)30(22-11-13-39-14-12-22)21-6-8-24(32)9-7-21/h5-10,15-16,18,22,30,38H,11-14,17H2,1-4H3/t30-/m1/s1
• InChIKey: FLUYHZYPIIFVMV-SSEXGKCCSA-N
• XLogP: 5.76
• TPSA: 77.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.64
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]-2-methylpropan-2-ol?

The IUPAC name of 1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]-2-methylpropan-2-ol (CID 118196578) is 1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]-2-methylpropan-2-ol.

What is the SMILES notation for 1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]-2-methylpropan-2-ol?

The canonical SMILES for 1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]-2-methylpropan-2-ol is Cc1nnn(C)c1-c1cnc2c3ccc(CC(C)(C)O)cc3n([C@H](c3ccc(F)cc3)C3CCOCC3)c2c1.

What is the InChIKey of 1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]-2-methylpropan-2-ol?

The InChIKey is FLUYHZYPIIFVMV-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H34FN5O2/c1-19-29(36(4)35-34-19)23-16-27-28(33-18-23)25-10-5-20(17-31(2,3)38)15-26(25)37(27)30(22-11-13-39-14-12-22)21-6-8-24(32)9-7-21/h5-10,15-16,18,22,30,38H,11-14,17H2,1-4H3/t30-/m1/s1.

What are the key properties of 1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]-2-methylpropan-2-ol?

1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]-2-methylpropan-2-ol has a molecular weight of 527.64 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 118196578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).