(5-ethylsulfonyl-2-methyl-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

C43H55F3N6O9S2 — CID 160639016

About (5-ethylsulfonyl-2-methyl-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

(5-ethylsulfonyl-2-methyl-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 160639016) has the molecular formula C43H55F3N6O9S2 and a molecular weight of 921.07 g/mol. Its IUPAC name is (5-ethylsulfonyl-2-methyl-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: (5-ethylsulfonyl-2-methyl-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: 160639016
• Molecular Formula: C43H55F3N6O9S2
• Molecular Weight: 921.07 g/mol
• Exact Mass: 920.34
• IUPAC Name: (5-ethylsulfonyl-2-methyl-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(C)CC2.CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(COC(=O)C(F)(F)F)CC4)ccc31)CNCC2
• InChI: InChI=1S/C22H26F3N3O5S.C21H29N3O4S/c1-2-34(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;1-3-29(27,28)24-19-5-4-16(21(26)23-10-6-15(14-25)7-11-23)12-17(19)18-13-22(2)9-8-20(18)24/h3-4,11,14,26H,2,5-10,12-13H2,1H3;4-5,12,15,25H,3,6-11,13-14H2,1-2H3
• InChIKey: RIXORIUIPACAGU-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 180.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.07
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (5-ethylsulfonyl-2-methyl-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 (5-ethylsulfonyl-2-methyl-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 160639016) is (5-ethylsulfonyl-2-methyl-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 (5-ethylsulfonyl-2-methyl-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 (5-ethylsulfonyl-2-methyl-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(C)CC2.CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(COC(=O)C(F)(F)F)CC4)ccc31)CNCC2.

What is the InChIKey of (5-ethylsulfonyl-2-methyl-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 RIXORIUIPACAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O5S.C21H29N3O4S/c1-2-34(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;1-3-29(27,28)24-19-5-4-16(21(26)23-10-6-15(14-25)7-11-23)12-17(19)18-13-22(2)9-8-20(18)24/h3-4,11,14,26H,2,5-10,12-13H2,1H3;4-5,12,15,25H,3,6-11,13-14H2,1-2H3.

What are the key properties of (5-ethylsulfonyl-2-methyl-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?

(5-ethylsulfonyl-2-methyl-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 921.07 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (5-ethylsulfonyl-2-methyl-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 160639016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).