6-[6-[6-[6-[[1-(4-methoxyphenyl)-2-methyl-1-phenylpenta-2,4-dienyl]amino]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid

C58H55N7O6 — CID 90794176

About 6-[6-[6-[6-[[1-(4-methoxyphenyl)-2-methyl-1-phenylpenta-2,4-dienyl]amino]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid

6-[6-[6-[6-[[1-(4-methoxyphenyl)-2-methyl-1-phenylpenta-2,4-dienyl]amino]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid (PubChem CID 90794176) has the molecular formula C58H55N7O6 and a molecular weight of 946.12 g/mol. Its IUPAC name is 6-[6-[6-[6-[[1-(4-methoxyphenyl)-2-methyl-1-phenylpenta-2,4-dienyl]amino]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[6-[6-[6-[[1-(4-methoxyphenyl)-2-methyl-1-phenylpenta-2,4-dienyl]amino]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid
• PubChem CID: 90794176
• Molecular Formula: C58H55N7O6
• Molecular Weight: 946.12 g/mol
• Exact Mass: 945.42
• IUPAC Name: 6-[6-[6-[6-[[1-(4-methoxyphenyl)-2-methyl-1-phenylpenta-2,4-dienyl]amino]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid
• SMILES: C=CC=C(C)C(NCCCCCC(=O)N1CCc2c1ccc1[nH]c(C(=O)N3CCc4c3ccc3[nH]c(C(=O)N5CCc6c5ccc5[nH]c(C(=O)O)cc65)cc43)cc21)(c1ccccc1)c1ccc(OC)cc1
• InChI: InChI=1S/C58H55N7O6/c1-4-11-35(2)58(36-12-7-5-8-13-36,37-15-17-38(71-3)18-16-37)59-28-10-6-9-14-54(66)63-29-25-39-42-32-48(60-45(42)19-22-51(39)63)55(67)64-30-26-40-43-33-49(61-46(43)20-23-52(40)64)56(68)65-31-27-41-44-34-50(57(69)70)62-47(44)21-24-53(41)65/h4-5,7-8,11-13,15-24,32-34,59-62H,1,6,9-10,14,25-31H2,2-3H3,(H,69,70)
• InChIKey: QOBUNNORYFRKOJ-UHFFFAOYSA-N
• XLogP: 10.36
• TPSA: 166.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.12
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[6-[6-[6-[[1-(4-methoxyphenyl)-2-methyl-1-phenylpenta-2,4-dienyl]amino]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid?

The IUPAC name of 6-[6-[6-[6-[[1-(4-methoxyphenyl)-2-methyl-1-phenylpenta-2,4-dienyl]amino]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid (CID 90794176) is 6-[6-[6-[6-[[1-(4-methoxyphenyl)-2-methyl-1-phenylpenta-2,4-dienyl]amino]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid.

What is the SMILES notation for 6-[6-[6-[6-[[1-(4-methoxyphenyl)-2-methyl-1-phenylpenta-2,4-dienyl]amino]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid?

The canonical SMILES for 6-[6-[6-[6-[[1-(4-methoxyphenyl)-2-methyl-1-phenylpenta-2,4-dienyl]amino]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid is C=CC=C(C)C(NCCCCCC(=O)N1CCc2c1ccc1[nH]c(C(=O)N3CCc4c3ccc3[nH]c(C(=O)N5CCc6c5ccc5[nH]c(C(=O)O)cc65)cc43)cc21)(c1ccccc1)c1ccc(OC)cc1.

What is the InChIKey of 6-[6-[6-[6-[[1-(4-methoxyphenyl)-2-methyl-1-phenylpenta-2,4-dienyl]amino]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid?

The InChIKey is QOBUNNORYFRKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H55N7O6/c1-4-11-35(2)58(36-12-7-5-8-13-36,37-15-17-38(71-3)18-16-37)59-28-10-6-9-14-54(66)63-29-25-39-42-32-48(60-45(42)19-22-51(39)63)55(67)64-30-26-40-43-33-49(61-46(43)20-23-52(40)64)56(68)65-31-27-41-44-34-50(57(69)70)62-47(44)21-24-53(41)65/h4-5,7-8,11-13,15-24,32-34,59-62H,1,6,9-10,14,25-31H2,2-3H3,(H,69,70).

What are the key properties of 6-[6-[6-[6-[[1-(4-methoxyphenyl)-2-methyl-1-phenylpenta-2,4-dienyl]amino]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid?

6-[6-[6-[6-[[1-(4-methoxyphenyl)-2-methyl-1-phenylpenta-2,4-dienyl]amino]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid has a molecular weight of 946.12 g/mol, XLogP of 10.36, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[6-[6-[[1-(4-methoxyphenyl)-2-methyl-1-phenylpenta-2,4-dienyl]amino]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid is sourced from PubChem (CID 90794176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).