(2-cyclobutyl-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone;[1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2,2-trifluoroacetate

C46H59F3N6O9S2 — CID 158991101

About (2-cyclobutyl-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone;[1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2,2-trifluoroacetate

(2-cyclobutyl-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone;[1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2,2-trifluoroacetate (PubChem CID 158991101) has the molecular formula C46H59F3N6O9S2 and a molecular weight of 961.14 g/mol. Its IUPAC name is (2-cyclobutyl-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone;[1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: (2-cyclobutyl-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone;[1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2,2-trifluoroacetate
• PubChem CID: 158991101
• Molecular Formula: C46H59F3N6O9S2
• Molecular Weight: 961.14 g/mol
• Exact Mass: 960.37
• IUPAC Name: (2-cyclobutyl-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone;[1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2,2-trifluoroacetate
• SMILES: CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(CO)CC4)ccc31)CN(C1CCC1)CC2.CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(COC(=O)C(F)(F)F)CC4)ccc31)CNCC2
• InChI: InChI=1S/C24H33N3O4S.C22H26F3N3O5S/c1-2-32(30,31)27-22-7-6-18(24(29)25-11-8-17(16-28)9-12-25)14-20(22)21-15-26(13-10-23(21)27)19-4-3-5-19;1-2-34(31,32)28-18-4-3-15(11-16(18)17-12-26-8-5-19(17)28)20(29)27-9-6-14(7-10-27)13-33-21(30)22(23,24)25/h6-7,14,17,19,28H,2-5,8-13,15-16H2,1H3;3-4,11,14,26H,2,5-10,12-13H2,1H3
• InChIKey: JQECIDLGRYPPKG-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 180.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.14
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2-cyclobutyl-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone;[1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2,2-trifluoroacetate?

The IUPAC name of (2-cyclobutyl-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone;[1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2,2-trifluoroacetate (CID 158991101) is (2-cyclobutyl-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone;[1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2,2-trifluoroacetate.

What is the SMILES notation for (2-cyclobutyl-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone;[1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2,2-trifluoroacetate?

The canonical SMILES for (2-cyclobutyl-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone;[1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2,2-trifluoroacetate is CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(CO)CC4)ccc31)CN(C1CCC1)CC2.CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(COC(=O)C(F)(F)F)CC4)ccc31)CNCC2.

What is the InChIKey of (2-cyclobutyl-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone;[1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2,2-trifluoroacetate?

The InChIKey is JQECIDLGRYPPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4S.C22H26F3N3O5S/c1-2-32(30,31)27-22-7-6-18(24(29)25-11-8-17(16-28)9-12-25)14-20(22)21-15-26(13-10-23(21)27)19-4-3-5-19;1-2-34(31,32)28-18-4-3-15(11-16(18)17-12-26-8-5-19(17)28)20(29)27-9-6-14(7-10-27)13-33-21(30)22(23,24)25/h6-7,14,17,19,28H,2-5,8-13,15-16H2,1H3;3-4,11,14,26H,2,5-10,12-13H2,1H3.

What are the key properties of (2-cyclobutyl-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone;[1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2,2-trifluoroacetate?

(2-cyclobutyl-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone;[1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2,2-trifluoroacetate has a molecular weight of 961.14 g/mol, XLogP of 5.04, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2-cyclobutyl-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone;[1-(5-ethylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 158991101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).