(2-cyclopentyl-5-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid

C28H38F3N3O5S — CID 86641491

About (2-cyclopentyl-5-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid

(2-cyclopentyl-5-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 86641491) has the molecular formula C28H38F3N3O5S and a molecular weight of 585.69 g/mol. Its IUPAC name is (2-cyclopentyl-5-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2-cyclopentyl-5-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 86641491
• Molecular Formula: C28H38F3N3O5S
• Molecular Weight: 585.69 g/mol
• Exact Mass: 585.25
• IUPAC Name: (2-cyclopentyl-5-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid
• SMILES: CCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCCC1)CC2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H37N3O3S.C2HF3O2/c1-3-16-33(31,32)29-24-9-8-20(26(30)27-13-10-19(2)11-14-27)17-22(24)23-18-28(15-12-25(23)29)21-6-4-5-7-21;3-2(4,5)1(6)7/h8-9,17,19,21H,3-7,10-16,18H2,1-2H3;(H,6,7)
• InChIKey: IEYNRBNEVBGVOI-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 99.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.69
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2-cyclopentyl-5-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of (2-cyclopentyl-5-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid (CID 86641491) is (2-cyclopentyl-5-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2-cyclopentyl-5-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2-cyclopentyl-5-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid is CCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCCC1)CC2.O=C(O)C(F)(F)F.

What is the InChIKey of (2-cyclopentyl-5-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is IEYNRBNEVBGVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O3S.C2HF3O2/c1-3-16-33(31,32)29-24-9-8-20(26(30)27-13-10-19(2)11-14-27)17-22(24)23-18-28(15-12-25(23)29)21-6-4-5-7-21;3-2(4,5)1(6)7/h8-9,17,19,21H,3-7,10-16,18H2,1-2H3;(H,6,7).

What are the key properties of (2-cyclopentyl-5-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid?

(2-cyclopentyl-5-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 585.69 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-cyclopentyl-5-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86641491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).