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

C31H38FN5O2 — CID 138527880

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

1-[3-(3,5-dimethyltriazol-4-yl)-5-[(1S,2E,4E)-5-fluoro-2-methyl-1-(oxan-4-yl)hexa-2,4-dienyl]pyrido[3,2-b]indol-7-yl]-2-methylpropan-2-ol (PubChem CID 138527880) has the molecular formula C31H38FN5O2 and a molecular weight of 531.68 g/mol. Its IUPAC name is 1-[3-(3,5-dimethyltriazol-4-yl)-5-[(1S,2E,4E)-5-fluoro-2-methyl-1-(oxan-4-yl)hexa-2,4-dienyl]pyrido[3,2-b]indol-7-yl]-2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 1-[3-(3,5-dimethyltriazol-4-yl)-5-[(1S,2E,4E)-5-fluoro-2-methyl-1-(oxan-4-yl)hexa-2,4-dienyl]pyrido[3,2-b]indol-7-yl]-2-methylpropan-2-ol
• PubChem CID: 138527880
• Molecular Formula: C31H38FN5O2
• Molecular Weight: 531.68 g/mol
• Exact Mass: 531.30
• IUPAC Name: 1-[3-(3,5-dimethyltriazol-4-yl)-5-[(1S,2E,4E)-5-fluoro-2-methyl-1-(oxan-4-yl)hexa-2,4-dienyl]pyrido[3,2-b]indol-7-yl]-2-methylpropan-2-ol
• SMILES: C/C(F)=C\C=C(/C)[C@H](C1CCOCC1)n1c2cc(CC(C)(C)O)ccc2c2ncc(-c3c(C)nnn3C)cc21
• InChI: InChI=1S/C31H38FN5O2/c1-19(7-8-20(2)32)29(23-11-13-39-14-12-23)37-26-15-22(17-31(4,5)38)9-10-25(26)28-27(37)16-24(18-33-28)30-21(3)34-35-36(30)6/h7-10,15-16,18,23,29,38H,11-14,17H2,1-6H3/b19-7+,20-8+/t29-/m1/s1
• InChIKey: VRVYUXVLQJCZGS-VUORMBDQSA-N
• XLogP: 6.39
• TPSA: 77.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.68
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[3-(3,5-dimethyltriazol-4-yl)-5-[(1S,2E,4E)-5-fluoro-2-methyl-1-(oxan-4-yl)hexa-2,4-dienyl]pyrido[3,2-b]indol-7-yl]-2-methylpropan-2-ol (CID 138527880) is 1-[3-(3,5-dimethyltriazol-4-yl)-5-[(1S,2E,4E)-5-fluoro-2-methyl-1-(oxan-4-yl)hexa-2,4-dienyl]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-[(1S,2E,4E)-5-fluoro-2-methyl-1-(oxan-4-yl)hexa-2,4-dienyl]pyrido[3,2-b]indol-7-yl]-2-methylpropan-2-ol?

The canonical SMILES for 1-[3-(3,5-dimethyltriazol-4-yl)-5-[(1S,2E,4E)-5-fluoro-2-methyl-1-(oxan-4-yl)hexa-2,4-dienyl]pyrido[3,2-b]indol-7-yl]-2-methylpropan-2-ol is C/C(F)=C\C=C(/C)[C@H](C1CCOCC1)n1c2cc(CC(C)(C)O)ccc2c2ncc(-c3c(C)nnn3C)cc21.

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

The InChIKey is VRVYUXVLQJCZGS-VUORMBDQSA-N. The full InChI is InChI=1S/C31H38FN5O2/c1-19(7-8-20(2)32)29(23-11-13-39-14-12-23)37-26-15-22(17-31(4,5)38)9-10-25(26)28-27(37)16-24(18-33-28)30-21(3)34-35-36(30)6/h7-10,15-16,18,23,29,38H,11-14,17H2,1-6H3/b19-7+,20-8+/t29-/m1/s1.

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

1-[3-(3,5-dimethyltriazol-4-yl)-5-[(1S,2E,4E)-5-fluoro-2-methyl-1-(oxan-4-yl)hexa-2,4-dienyl]pyrido[3,2-b]indol-7-yl]-2-methylpropan-2-ol has a molecular weight of 531.68 g/mol, XLogP of 6.39, 7 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-[(1S,2E,4E)-5-fluoro-2-methyl-1-(oxan-4-yl)hexa-2,4-dienyl]pyrido[3,2-b]indol-7-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 138527880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).