5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)

C32H34F6N4O7S — CID 87338768

About 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)

5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87338768) has the molecular formula C32H34F6N4O7S and a molecular weight of 732.70 g/mol. Its IUPAC name is 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87338768
• Molecular Formula: C32H34F6N4O7S
• Molecular Weight: 732.70 g/mol
• Exact Mass: 732.21
• IUPAC Name: 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3[nH]c4ncc(C)cc4c23)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H32N4O3S.2C2HF3O2/c1-5-36(34,35)21-8-6-7-19(14-21)23-15-22(28(33)30-20-9-11-32(4)12-10-20)18(3)26-25(23)24-13-17(2)16-29-27(24)31-26;2*3-2(4,5)1(6)7/h6-8,13-16,20H,5,9-12H2,1-4H3,(H,29,31)(H,30,33);2*(H,6,7)
• InChIKey: KCBGOQDOWUKENQ-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 169.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.70
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 87338768) is 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide;bis(2,2,2-trifluoroacetic acid) is CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3[nH]c4ncc(C)cc4c23)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is KCBGOQDOWUKENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3S.2C2HF3O2/c1-5-36(34,35)21-8-6-7-19(14-21)23-15-22(28(33)30-20-9-11-32(4)12-10-20)18(3)26-25(23)24-13-17(2)16-29-27(24)31-26;2*3-2(4,5)1(6)7/h6-8,13-16,20H,5,9-12H2,1-4H3,(H,29,31)(H,30,33);2*(H,6,7).

What are the key properties of 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?

5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 732.70 g/mol, XLogP of 5.88, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87338768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).