[5-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonylpyrido[3,2-b]indol-3-yl]-1-methyltriazol-4-yl]methanetriamine

C31H36F2N8O3S — CID 123286298

About [5-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonylpyrido[3,2-b]indol-3-yl]-1-methyltriazol-4-yl]methanetriamine

[5-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonylpyrido[3,2-b]indol-3-yl]-1-methyltriazol-4-yl]methanetriamine (PubChem CID 123286298) has the molecular formula C31H36F2N8O3S and a molecular weight of 638.75 g/mol. Its IUPAC name is [5-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonylpyrido[3,2-b]indol-3-yl]-1-methyltriazol-4-yl]methanetriamine.

Molecular Properties

• Compound Name: [5-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonylpyrido[3,2-b]indol-3-yl]-1-methyltriazol-4-yl]methanetriamine
• PubChem CID: 123286298
• Molecular Formula: C31H36F2N8O3S
• Molecular Weight: 638.75 g/mol
• Exact Mass: 638.26
• IUPAC Name: [5-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonylpyrido[3,2-b]indol-3-yl]-1-methyltriazol-4-yl]methanetriamine
• SMILES: CCOc1cc(S(C)(=O)=O)cc2c1c1ncc(-c3c(C(N)(N)N)nnn3C)cc1n2C(c1ccccc1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C31H36F2N8O3S/c1-4-44-24-16-21(45(3,42)43)15-22-25(24)26-23(14-20(17-37-26)28-29(31(34,35)36)38-39-40(28)2)41(22)27(18-8-6-5-7-9-18)19-10-12-30(32,33)13-11-19/h5-9,14-17,19,27H,4,10-13,34-36H2,1-3H3
• InChIKey: OKCKBKQPRUSADA-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 169.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.75
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonylpyrido[3,2-b]indol-3-yl]-1-methyltriazol-4-yl]methanetriamine?

The IUPAC name of [5-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonylpyrido[3,2-b]indol-3-yl]-1-methyltriazol-4-yl]methanetriamine (CID 123286298) is [5-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonylpyrido[3,2-b]indol-3-yl]-1-methyltriazol-4-yl]methanetriamine.

What is the SMILES notation for [5-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonylpyrido[3,2-b]indol-3-yl]-1-methyltriazol-4-yl]methanetriamine?

The canonical SMILES for [5-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonylpyrido[3,2-b]indol-3-yl]-1-methyltriazol-4-yl]methanetriamine is CCOc1cc(S(C)(=O)=O)cc2c1c1ncc(-c3c(C(N)(N)N)nnn3C)cc1n2C(c1ccccc1)C1CCC(F)(F)CC1.

What is the InChIKey of [5-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonylpyrido[3,2-b]indol-3-yl]-1-methyltriazol-4-yl]methanetriamine?

The InChIKey is OKCKBKQPRUSADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N8O3S/c1-4-44-24-16-21(45(3,42)43)15-22-25(24)26-23(14-20(17-37-26)28-29(31(34,35)36)38-39-40(28)2)41(22)27(18-8-6-5-7-9-18)19-10-12-30(32,33)13-11-19/h5-9,14-17,19,27H,4,10-13,34-36H2,1-3H3.

What are the key properties of [5-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonylpyrido[3,2-b]indol-3-yl]-1-methyltriazol-4-yl]methanetriamine?

[5-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonylpyrido[3,2-b]indol-3-yl]-1-methyltriazol-4-yl]methanetriamine has a molecular weight of 638.75 g/mol, XLogP of 4.19, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonylpyrido[3,2-b]indol-3-yl]-1-methyltriazol-4-yl]methanetriamine is sourced from PubChem (CID 123286298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).