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

C43H58N6O6S2 — CID 161376951

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

(2-cyclopentyl-5-methylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;(4-methylpiperidin-1-yl)-(5-methylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)methanone (PubChem CID 161376951) has the molecular formula C43H58N6O6S2 and a molecular weight of 819.11 g/mol. Its IUPAC name is (2-cyclopentyl-5-methylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;(4-methylpiperidin-1-yl)-(5-methylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)methanone.

Molecular Properties

• Compound Name: (2-cyclopentyl-5-methylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;(4-methylpiperidin-1-yl)-(5-methylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)methanone
• PubChem CID: 161376951
• Molecular Formula: C43H58N6O6S2
• Molecular Weight: 819.11 g/mol
• Exact Mass: 818.39
• IUPAC Name: (2-cyclopentyl-5-methylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;(4-methylpiperidin-1-yl)-(5-methylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)methanone
• SMILES: CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(C)(=O)=O)CCN(C3CCCC3)C2)CC1.CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(C)(=O)=O)CCNC2)CC1
• InChI: InChI=1S/C24H33N3O3S.C19H25N3O3S/c1-17-9-12-25(13-10-17)24(28)18-7-8-22-20(15-18)21-16-26(19-5-3-4-6-19)14-11-23(21)27(22)31(2,29)30;1-13-6-9-21(10-7-13)19(23)14-3-4-17-15(11-14)16-12-20-8-5-18(16)22(17)26(2,24)25/h7-8,15,17,19H,3-6,9-14,16H2,1-2H3;3-4,11,13,20H,5-10,12H2,1-2H3
• InChIKey: VREWHFSECTXGMS-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 134.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.11
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2-cyclopentyl-5-methylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;(4-methylpiperidin-1-yl)-(5-methylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)methanone (CID 161376951) is (2-cyclopentyl-5-methylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;(4-methylpiperidin-1-yl)-(5-methylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)methanone.

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

The canonical SMILES for (2-cyclopentyl-5-methylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;(4-methylpiperidin-1-yl)-(5-methylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)methanone is CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(C)(=O)=O)CCN(C3CCCC3)C2)CC1.CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(C)(=O)=O)CCNC2)CC1.

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

The InChIKey is VREWHFSECTXGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3S.C19H25N3O3S/c1-17-9-12-25(13-10-17)24(28)18-7-8-22-20(15-18)21-16-26(19-5-3-4-6-19)14-11-23(21)27(22)31(2,29)30;1-13-6-9-21(10-7-13)19(23)14-3-4-17-15(11-14)16-12-20-8-5-18(16)22(17)26(2,24)25/h7-8,15,17,19H,3-6,9-14,16H2,1-2H3;3-4,11,13,20H,5-10,12H2,1-2H3.

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

(2-cyclopentyl-5-methylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;(4-methylpiperidin-1-yl)-(5-methylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)methanone has a molecular weight of 819.11 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2-cyclopentyl-5-methylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;(4-methylpiperidin-1-yl)-(5-methylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)methanone is sourced from PubChem (CID 161376951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).