N-[6-[[4-[2-[1-[2-(N,3-diethylanilino)-2-oxoethyl]indol-2-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]hexyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide

C56H58N4O9 — CID 158405651

About N-[6-[[4-[2-[1-[2-(N,3-diethylanilino)-2-oxoethyl]indol-2-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]hexyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide

N-[6-[[4-[2-[1-[2-(N,3-diethylanilino)-2-oxoethyl]indol-2-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]hexyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide (PubChem CID 158405651) has the molecular formula C56H58N4O9 and a molecular weight of 931.10 g/mol. Its IUPAC name is N-[6-[[4-[2-[1-[2-(N,3-diethylanilino)-2-oxoethyl]indol-2-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]hexyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide.

Molecular Properties

• Compound Name: N-[6-[[4-[2-[1-[2-(N,3-diethylanilino)-2-oxoethyl]indol-2-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]hexyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide
• PubChem CID: 158405651
• Molecular Formula: C56H58N4O9
• Molecular Weight: 931.10 g/mol
• Exact Mass: 930.42
• IUPAC Name: N-[6-[[4-[2-[1-[2-(N,3-diethylanilino)-2-oxoethyl]indol-2-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]hexyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide
• SMILES: CCc1cccc(N(CC)C(=O)Cn2c(C(=O)CC3CCC(C(=O)NCCCCCCNC(=O)c4ccc5c(c4)C(=O)OC54c5ccc(O)cc5Oc5cc(O)ccc54)CC3)cc3ccccc32)c1
• InChI: InChI=1S/C56H58N4O9/c1-3-35-12-11-14-40(28-35)59(4-2)52(64)34-60-47-15-8-7-13-38(47)31-48(60)49(63)29-36-16-18-37(19-17-36)53(65)57-26-9-5-6-10-27-58-54(66)39-20-23-44-43(30-39)55(67)69-56(44)45-24-21-41(61)32-50(45)68-51-33-42(62)22-25-46(51)56/h7-8,11-15,20-25,28,30-33,36-37,61-62H,3-6,9-10,16-19,26-27,29,34H2,1-2H3,(H,57,65)(H,58,66)
• InChIKey: OWBXHHBOYMQHSL-UHFFFAOYSA-N
• XLogP: 9.72
• TPSA: 176.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.10
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[[4-[2-[1-[2-(N,3-diethylanilino)-2-oxoethyl]indol-2-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]hexyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide?

The IUPAC name of N-[6-[[4-[2-[1-[2-(N,3-diethylanilino)-2-oxoethyl]indol-2-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]hexyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide (CID 158405651) is N-[6-[[4-[2-[1-[2-(N,3-diethylanilino)-2-oxoethyl]indol-2-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]hexyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide.

What is the SMILES notation for N-[6-[[4-[2-[1-[2-(N,3-diethylanilino)-2-oxoethyl]indol-2-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]hexyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide?

The canonical SMILES for N-[6-[[4-[2-[1-[2-(N,3-diethylanilino)-2-oxoethyl]indol-2-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]hexyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide is CCc1cccc(N(CC)C(=O)Cn2c(C(=O)CC3CCC(C(=O)NCCCCCCNC(=O)c4ccc5c(c4)C(=O)OC54c5ccc(O)cc5Oc5cc(O)ccc54)CC3)cc3ccccc32)c1.

What is the InChIKey of N-[6-[[4-[2-[1-[2-(N,3-diethylanilino)-2-oxoethyl]indol-2-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]hexyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide?

The InChIKey is OWBXHHBOYMQHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H58N4O9/c1-3-35-12-11-14-40(28-35)59(4-2)52(64)34-60-47-15-8-7-13-38(47)31-48(60)49(63)29-36-16-18-37(19-17-36)53(65)57-26-9-5-6-10-27-58-54(66)39-20-23-44-43(30-39)55(67)69-56(44)45-24-21-41(61)32-50(45)68-51-33-42(62)22-25-46(51)56/h7-8,11-15,20-25,28,30-33,36-37,61-62H,3-6,9-10,16-19,26-27,29,34H2,1-2H3,(H,57,65)(H,58,66).

What are the key properties of N-[6-[[4-[2-[1-[2-(N,3-diethylanilino)-2-oxoethyl]indol-2-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]hexyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide?

N-[6-[[4-[2-[1-[2-(N,3-diethylanilino)-2-oxoethyl]indol-2-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]hexyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide has a molecular weight of 931.10 g/mol, XLogP of 9.72, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[4-[2-[1-[2-(N,3-diethylanilino)-2-oxoethyl]indol-2-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]hexyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide is sourced from PubChem (CID 158405651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).