4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[1-[(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)methyl]azetidin-3-yl]ethyl]cyclohexane-1-carboxamide

C30H40N4O4S — CID 118287871

About 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[1-[(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)methyl]azetidin-3-yl]ethyl]cyclohexane-1-carboxamide

4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[1-[(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)methyl]azetidin-3-yl]ethyl]cyclohexane-1-carboxamide (PubChem CID 118287871) has the molecular formula C30H40N4O4S and a molecular weight of 552.74 g/mol. Its IUPAC name is 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[1-[(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)methyl]azetidin-3-yl]ethyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[1-[(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)methyl]azetidin-3-yl]ethyl]cyclohexane-1-carboxamide
• PubChem CID: 118287871
• Molecular Formula: C30H40N4O4S
• Molecular Weight: 552.74 g/mol
• Exact Mass: 552.28
• IUPAC Name: 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[1-[(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)methyl]azetidin-3-yl]ethyl]cyclohexane-1-carboxamide
• SMILES: CCc1c(SC)n(C)c2c(CN3CC(CCNC(=O)C4CCC(CN5C(=O)C=CC5=O)CC4)C3)c(O)ccc12
• InChI: InChI=1S/C30H40N4O4S/c1-4-22-23-9-10-25(35)24(28(23)32(2)30(22)39-3)18-33-15-20(16-33)13-14-31-29(38)21-7-5-19(6-8-21)17-34-26(36)11-12-27(34)37/h9-12,19-21,35H,4-8,13-18H2,1-3H3,(H,31,38)
• InChIKey: RNTRYFQBLPHUBM-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 94.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.74
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
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-[(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)methyl]azetidin-3-yl]ethyl]cyclohexane-1-carboxamide?

The IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[1-[(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)methyl]azetidin-3-yl]ethyl]cyclohexane-1-carboxamide (CID 118287871) is 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[1-[(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)methyl]azetidin-3-yl]ethyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[1-[(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)methyl]azetidin-3-yl]ethyl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[1-[(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)methyl]azetidin-3-yl]ethyl]cyclohexane-1-carboxamide is CCc1c(SC)n(C)c2c(CN3CC(CCNC(=O)C4CCC(CN5C(=O)C=CC5=O)CC4)C3)c(O)ccc12.

What is the InChIKey of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[1-[(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)methyl]azetidin-3-yl]ethyl]cyclohexane-1-carboxamide?

The InChIKey is RNTRYFQBLPHUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O4S/c1-4-22-23-9-10-25(35)24(28(23)32(2)30(22)39-3)18-33-15-20(16-33)13-14-31-29(38)21-7-5-19(6-8-21)17-34-26(36)11-12-27(34)37/h9-12,19-21,35H,4-8,13-18H2,1-3H3,(H,31,38).

What are the key properties of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[1-[(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)methyl]azetidin-3-yl]ethyl]cyclohexane-1-carboxamide?

4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[1-[(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)methyl]azetidin-3-yl]ethyl]cyclohexane-1-carboxamide has a molecular weight of 552.74 g/mol, XLogP of 3.84, 10 rotatable bonds, 2 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-[(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)methyl]azetidin-3-yl]ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118287871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).