N',N'-dibutyl-N-[5-[(3E)-3-[(6E)-6-[[2-(dibutylamino)-2-oxoethyl]carbamoylimino]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]butanediamide

C55H83N7O6 — CID 153489112

About N',N'-dibutyl-N-[5-[(3E)-3-[(6E)-6-[[2-(dibutylamino)-2-oxoethyl]carbamoylimino]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]butanediamide

N',N'-dibutyl-N-[5-[(3E)-3-[(6E)-6-[[2-(dibutylamino)-2-oxoethyl]carbamoylimino]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]butanediamide (PubChem CID 153489112) has the molecular formula C55H83N7O6 and a molecular weight of 938.31 g/mol. Its IUPAC name is N',N'-dibutyl-N-[5-[(3E)-3-[(6E)-6-[[2-(dibutylamino)-2-oxoethyl]carbamoylimino]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]butanediamide.

Molecular Properties

• Compound Name: N',N'-dibutyl-N-[5-[(3E)-3-[(6E)-6-[[2-(dibutylamino)-2-oxoethyl]carbamoylimino]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]butanediamide
• PubChem CID: 153489112
• Molecular Formula: C55H83N7O6
• Molecular Weight: 938.31 g/mol
• Exact Mass: 937.64
• IUPAC Name: N',N'-dibutyl-N-[5-[(3E)-3-[(6E)-6-[[2-(dibutylamino)-2-oxoethyl]carbamoylimino]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]butanediamide
• SMILES: CCCCN(CCCC)C(=O)CCC(=O)Nc1cc2c(cc1C1=C(O)/C(=C3/C=C4C(=C/C3=N\C(=O)NCC(=O)N(CCCC)CCCC)N(C(C)C)C(C)C4(C)C)C1=O)C(C)(C)C(C)N2C(C)C
• InChI: InChI=1S/C55H83N7O6/c1-15-19-25-59(26-20-16-2)47(64)24-23-46(63)57-42-31-44-40(54(11,12)36(9)61(44)34(5)6)29-38(42)49-51(66)50(52(49)67)39-30-41-45(62(35(7)8)37(10)55(41,13)14)32-43(39)58-53(68)56-33-48(65)60(27-21-17-3)28-22-18-4/h29-32,34-37,66H,15-28,33H2,1-14H3,(H,56,68)(H,57,63)/b50-39+,58-43+
• InChIKey: SIUGVOJDSNAFNS-XXXWYOOUSA-N
• XLogP: 10.42
• TPSA: 154.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.31
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N',N'-dibutyl-N-[5-[(3E)-3-[(6E)-6-[[2-(dibutylamino)-2-oxoethyl]carbamoylimino]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]butanediamide?

The IUPAC name of N',N'-dibutyl-N-[5-[(3E)-3-[(6E)-6-[[2-(dibutylamino)-2-oxoethyl]carbamoylimino]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]butanediamide (CID 153489112) is N',N'-dibutyl-N-[5-[(3E)-3-[(6E)-6-[[2-(dibutylamino)-2-oxoethyl]carbamoylimino]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]butanediamide.

What is the SMILES notation for N',N'-dibutyl-N-[5-[(3E)-3-[(6E)-6-[[2-(dibutylamino)-2-oxoethyl]carbamoylimino]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]butanediamide?

The canonical SMILES for N',N'-dibutyl-N-[5-[(3E)-3-[(6E)-6-[[2-(dibutylamino)-2-oxoethyl]carbamoylimino]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]butanediamide is CCCCN(CCCC)C(=O)CCC(=O)Nc1cc2c(cc1C1=C(O)/C(=C3/C=C4C(=C/C3=N\C(=O)NCC(=O)N(CCCC)CCCC)N(C(C)C)C(C)C4(C)C)C1=O)C(C)(C)C(C)N2C(C)C.

What is the InChIKey of N',N'-dibutyl-N-[5-[(3E)-3-[(6E)-6-[[2-(dibutylamino)-2-oxoethyl]carbamoylimino]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]butanediamide?

The InChIKey is SIUGVOJDSNAFNS-XXXWYOOUSA-N. The full InChI is InChI=1S/C55H83N7O6/c1-15-19-25-59(26-20-16-2)47(64)24-23-46(63)57-42-31-44-40(54(11,12)36(9)61(44)34(5)6)29-38(42)49-51(66)50(52(49)67)39-30-41-45(62(35(7)8)37(10)55(41,13)14)32-43(39)58-53(68)56-33-48(65)60(27-21-17-3)28-22-18-4/h29-32,34-37,66H,15-28,33H2,1-14H3,(H,56,68)(H,57,63)/b50-39+,58-43+.

What are the key properties of N',N'-dibutyl-N-[5-[(3E)-3-[(6E)-6-[[2-(dibutylamino)-2-oxoethyl]carbamoylimino]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]butanediamide?

N',N'-dibutyl-N-[5-[(3E)-3-[(6E)-6-[[2-(dibutylamino)-2-oxoethyl]carbamoylimino]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]butanediamide has a molecular weight of 938.31 g/mol, XLogP of 10.42, 21 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N',N'-dibutyl-N-[5-[(3E)-3-[(6E)-6-[[2-(dibutylamino)-2-oxoethyl]carbamoylimino]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]butanediamide is sourced from PubChem (CID 153489112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).