[5-[5-[(4-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-6-methylsulfonylpyrido[3,2-b]indol-3-yl]-1-methyltriazol-4-yl]methanetriamine

C29H33FN8O4S — CID 123883086

About [5-[5-[(4-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-6-methylsulfonylpyrido[3,2-b]indol-3-yl]-1-methyltriazol-4-yl]methanetriamine

[5-[5-[(4-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-6-methylsulfonylpyrido[3,2-b]indol-3-yl]-1-methyltriazol-4-yl]methanetriamine (PubChem CID 123883086) has the molecular formula C29H33FN8O4S and a molecular weight of 608.70 g/mol. Its IUPAC name is [5-[5-[(4-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-6-methylsulfonylpyrido[3,2-b]indol-3-yl]-1-methyltriazol-4-yl]methanetriamine.

Molecular Properties

• Compound Name: [5-[5-[(4-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-6-methylsulfonylpyrido[3,2-b]indol-3-yl]-1-methyltriazol-4-yl]methanetriamine
• PubChem CID: 123883086
• Molecular Formula: C29H33FN8O4S
• Molecular Weight: 608.70 g/mol
• Exact Mass: 608.23
• IUPAC Name: [5-[5-[(4-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-6-methylsulfonylpyrido[3,2-b]indol-3-yl]-1-methyltriazol-4-yl]methanetriamine
• SMILES: COc1ccc(S(C)(=O)=O)c2c1c1ncc(-c3c(C(N)(N)N)nnn3C)cc1n2C(c1ccc(F)cc1)C1CCOCC1
• InChI: InChI=1S/C29H33FN8O4S/c1-37-26(28(35-36-37)29(31,32)33)18-14-20-24(34-15-18)23-21(41-2)8-9-22(43(3,39)40)27(23)38(20)25(17-10-12-42-13-11-17)16-4-6-19(30)7-5-16/h4-9,14-15,17,25H,10-13,31-33H2,1-3H3
• InChIKey: LPXOYKNMLSOWPB-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 179.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.70
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[5-[(4-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-6-methylsulfonylpyrido[3,2-b]indol-3-yl]-1-methyltriazol-4-yl]methanetriamine?

The IUPAC name of [5-[5-[(4-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-6-methylsulfonylpyrido[3,2-b]indol-3-yl]-1-methyltriazol-4-yl]methanetriamine (CID 123883086) is [5-[5-[(4-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-6-methylsulfonylpyrido[3,2-b]indol-3-yl]-1-methyltriazol-4-yl]methanetriamine.

What is the SMILES notation for [5-[5-[(4-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-6-methylsulfonylpyrido[3,2-b]indol-3-yl]-1-methyltriazol-4-yl]methanetriamine?

The canonical SMILES for [5-[5-[(4-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-6-methylsulfonylpyrido[3,2-b]indol-3-yl]-1-methyltriazol-4-yl]methanetriamine is COc1ccc(S(C)(=O)=O)c2c1c1ncc(-c3c(C(N)(N)N)nnn3C)cc1n2C(c1ccc(F)cc1)C1CCOCC1.

What is the InChIKey of [5-[5-[(4-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-6-methylsulfonylpyrido[3,2-b]indol-3-yl]-1-methyltriazol-4-yl]methanetriamine?

The InChIKey is LPXOYKNMLSOWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN8O4S/c1-37-26(28(35-36-37)29(31,32)33)18-14-20-24(34-15-18)23-21(41-2)8-9-22(43(3,39)40)27(23)38(20)25(17-10-12-42-13-11-17)16-4-6-19(30)7-5-16/h4-9,14-15,17,25H,10-13,31-33H2,1-3H3.

What are the key properties of [5-[5-[(4-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-6-methylsulfonylpyrido[3,2-b]indol-3-yl]-1-methyltriazol-4-yl]methanetriamine?

[5-[5-[(4-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-6-methylsulfonylpyrido[3,2-b]indol-3-yl]-1-methyltriazol-4-yl]methanetriamine has a molecular weight of 608.70 g/mol, XLogP of 2.54, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[5-[(4-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-6-methylsulfonylpyrido[3,2-b]indol-3-yl]-1-methyltriazol-4-yl]methanetriamine is sourced from PubChem (CID 123883086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).