4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[1-[[6-hydroxy-3-(methylaminomethyl)-2-propan-2-ylsulfanyl-1H-indol-7-yl]methyl]piperidin-4-yl]ethyl]cyclohexane-1-carboxamide

C33H47N5O4S — CID 144590129

About 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[1-[[6-hydroxy-3-(methylaminomethyl)-2-propan-2-ylsulfanyl-1H-indol-7-yl]methyl]piperidin-4-yl]ethyl]cyclohexane-1-carboxamide

4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[1-[[6-hydroxy-3-(methylaminomethyl)-2-propan-2-ylsulfanyl-1H-indol-7-yl]methyl]piperidin-4-yl]ethyl]cyclohexane-1-carboxamide (PubChem CID 144590129) has the molecular formula C33H47N5O4S and a molecular weight of 609.84 g/mol. Its IUPAC name is 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[1-[[6-hydroxy-3-(methylaminomethyl)-2-propan-2-ylsulfanyl-1H-indol-7-yl]methyl]piperidin-4-yl]ethyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[1-[[6-hydroxy-3-(methylaminomethyl)-2-propan-2-ylsulfanyl-1H-indol-7-yl]methyl]piperidin-4-yl]ethyl]cyclohexane-1-carboxamide
• PubChem CID: 144590129
• Molecular Formula: C33H47N5O4S
• Molecular Weight: 609.84 g/mol
• Exact Mass: 609.33
• IUPAC Name: 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[1-[[6-hydroxy-3-(methylaminomethyl)-2-propan-2-ylsulfanyl-1H-indol-7-yl]methyl]piperidin-4-yl]ethyl]cyclohexane-1-carboxamide
• SMILES: CNCc1c(SC(C)C)[nH]c2c(CN3CCC(CCNC(=O)C4CCC(CN5C(=O)C=CC5=O)CC4)CC3)c(O)ccc12
• InChI: InChI=1S/C33H47N5O4S/c1-21(2)43-33-26(18-34-3)25-8-9-28(39)27(31(25)36-33)20-37-16-13-22(14-17-37)12-15-35-32(42)24-6-4-23(5-7-24)19-38-29(40)10-11-30(38)41/h8-11,21-24,34,36,39H,4-7,12-20H2,1-3H3,(H,35,42)
• InChIKey: FGVPZLYOBSHJRC-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 117.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.84
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[1-[[6-hydroxy-3-(methylaminomethyl)-2-propan-2-ylsulfanyl-1H-indol-7-yl]methyl]piperidin-4-yl]ethyl]cyclohexane-1-carboxamide?

The IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[1-[[6-hydroxy-3-(methylaminomethyl)-2-propan-2-ylsulfanyl-1H-indol-7-yl]methyl]piperidin-4-yl]ethyl]cyclohexane-1-carboxamide (CID 144590129) is 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[1-[[6-hydroxy-3-(methylaminomethyl)-2-propan-2-ylsulfanyl-1H-indol-7-yl]methyl]piperidin-4-yl]ethyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[1-[[6-hydroxy-3-(methylaminomethyl)-2-propan-2-ylsulfanyl-1H-indol-7-yl]methyl]piperidin-4-yl]ethyl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[1-[[6-hydroxy-3-(methylaminomethyl)-2-propan-2-ylsulfanyl-1H-indol-7-yl]methyl]piperidin-4-yl]ethyl]cyclohexane-1-carboxamide is CNCc1c(SC(C)C)[nH]c2c(CN3CCC(CCNC(=O)C4CCC(CN5C(=O)C=CC5=O)CC4)CC3)c(O)ccc12.

What is the InChIKey of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[1-[[6-hydroxy-3-(methylaminomethyl)-2-propan-2-ylsulfanyl-1H-indol-7-yl]methyl]piperidin-4-yl]ethyl]cyclohexane-1-carboxamide?

The InChIKey is FGVPZLYOBSHJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N5O4S/c1-21(2)43-33-26(18-34-3)25-8-9-28(39)27(31(25)36-33)20-37-16-13-22(14-17-37)12-15-35-32(42)24-6-4-23(5-7-24)19-38-29(40)10-11-30(38)41/h8-11,21-24,34,36,39H,4-7,12-20H2,1-3H3,(H,35,42).

What are the key properties of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[1-[[6-hydroxy-3-(methylaminomethyl)-2-propan-2-ylsulfanyl-1H-indol-7-yl]methyl]piperidin-4-yl]ethyl]cyclohexane-1-carboxamide?

4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[1-[[6-hydroxy-3-(methylaminomethyl)-2-propan-2-ylsulfanyl-1H-indol-7-yl]methyl]piperidin-4-yl]ethyl]cyclohexane-1-carboxamide has a molecular weight of 609.84 g/mol, XLogP of 4.54, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[1-[[6-hydroxy-3-(methylaminomethyl)-2-propan-2-ylsulfanyl-1H-indol-7-yl]methyl]piperidin-4-yl]ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 144590129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).