2-[2-[2-(dimethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyldisulfanyl]ethyl 4-[2-[5-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methylidene]amino]indol-1-yl]ethyl]piperidine-1-carboxylate

C51H61FN8O8S2 — CID 144807593

About 2-[2-[2-(dimethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyldisulfanyl]ethyl 4-[2-[5-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methylidene]amino]indol-1-yl]ethyl]piperidine-1-carboxylate

2-[2-[2-(dimethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyldisulfanyl]ethyl 4-[2-[5-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methylidene]amino]indol-1-yl]ethyl]piperidine-1-carboxylate (PubChem CID 144807593) has the molecular formula C51H61FN8O8S2 and a molecular weight of 997.23 g/mol. Its IUPAC name is 2-[2-[2-(dimethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyldisulfanyl]ethyl 4-[2-[5-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methylidene]amino]indol-1-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 2-[2-[2-(dimethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyldisulfanyl]ethyl 4-[2-[5-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methylidene]amino]indol-1-yl]ethyl]piperidine-1-carboxylate
• PubChem CID: 144807593
• Molecular Formula: C51H61FN8O8S2
• Molecular Weight: 997.23 g/mol
• Exact Mass: 996.40
• IUPAC Name: 2-[2-[2-(dimethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyldisulfanyl]ethyl 4-[2-[5-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methylidene]amino]indol-1-yl]ethyl]piperidine-1-carboxylate
• SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)N(CCN(C)C)C(=O)OCCSSCCOC(=O)N1CCC(CCn2ccc3cc(/N=C(\N)c4cc(C(C)C)c(O)cc4O)ccc32)CC1
• InChI: InChI=1S/C51H61FN8O8S2/c1-30(2)37-27-40(45(62)29-44(37)61)47(53)55-36-8-10-43-34(25-36)14-18-58(43)15-11-33-12-16-59(17-13-33)50(65)67-21-23-69-70-24-22-68-51(66)60(20-19-57(5)6)49(64)46-31(3)42(54-32(46)4)28-39-38-26-35(52)7-9-41(38)56-48(39)63/h7-10,14,18,25-30,33,54,61-62H,11-13,15-17,19-24H2,1-6H3,(H2,53,55)(H,56,63)/b39-28-
• InChIKey: RERMXSIJPDURQD-WGSLGHPRSA-N
• XLogP: 9.25
• TPSA: 208.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.23
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(dimethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyldisulfanyl]ethyl 4-[2-[5-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methylidene]amino]indol-1-yl]ethyl]piperidine-1-carboxylate?

The IUPAC name of 2-[2-[2-(dimethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyldisulfanyl]ethyl 4-[2-[5-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methylidene]amino]indol-1-yl]ethyl]piperidine-1-carboxylate (CID 144807593) is 2-[2-[2-(dimethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyldisulfanyl]ethyl 4-[2-[5-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methylidene]amino]indol-1-yl]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for 2-[2-[2-(dimethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyldisulfanyl]ethyl 4-[2-[5-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methylidene]amino]indol-1-yl]ethyl]piperidine-1-carboxylate?

The canonical SMILES for 2-[2-[2-(dimethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyldisulfanyl]ethyl 4-[2-[5-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methylidene]amino]indol-1-yl]ethyl]piperidine-1-carboxylate is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)N(CCN(C)C)C(=O)OCCSSCCOC(=O)N1CCC(CCn2ccc3cc(/N=C(\N)c4cc(C(C)C)c(O)cc4O)ccc32)CC1.

What is the InChIKey of 2-[2-[2-(dimethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyldisulfanyl]ethyl 4-[2-[5-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methylidene]amino]indol-1-yl]ethyl]piperidine-1-carboxylate?

The InChIKey is RERMXSIJPDURQD-WGSLGHPRSA-N. The full InChI is InChI=1S/C51H61FN8O8S2/c1-30(2)37-27-40(45(62)29-44(37)61)47(53)55-36-8-10-43-34(25-36)14-18-58(43)15-11-33-12-16-59(17-13-33)50(65)67-21-23-69-70-24-22-68-51(66)60(20-19-57(5)6)49(64)46-31(3)42(54-32(46)4)28-39-38-26-35(52)7-9-41(38)56-48(39)63/h7-10,14,18,25-30,33,54,61-62H,11-13,15-17,19-24H2,1-6H3,(H2,53,55)(H,56,63)/b39-28-.

What are the key properties of 2-[2-[2-(dimethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyldisulfanyl]ethyl 4-[2-[5-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methylidene]amino]indol-1-yl]ethyl]piperidine-1-carboxylate?

2-[2-[2-(dimethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyldisulfanyl]ethyl 4-[2-[5-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methylidene]amino]indol-1-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 997.23 g/mol, XLogP of 9.25, 18 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(dimethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyldisulfanyl]ethyl 4-[2-[5-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methylidene]amino]indol-1-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 144807593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).