N-[3-[3-[[2,4-dimethyl-5-[(Z)-(5-morpholin-4-ylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]propyl-methylamino]propyl]-2,4-dimethyl-5-[(Z)-(5-morpholin-4-ylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide

C47H57N9O10S2 — CID 25181821

About N-[3-[3-[[2,4-dimethyl-5-[(Z)-(5-morpholin-4-ylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]propyl-methylamino]propyl]-2,4-dimethyl-5-[(Z)-(5-morpholin-4-ylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide

N-[3-[3-[[2,4-dimethyl-5-[(Z)-(5-morpholin-4-ylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]propyl-methylamino]propyl]-2,4-dimethyl-5-[(Z)-(5-morpholin-4-ylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide (PubChem CID 25181821) has the molecular formula C47H57N9O10S2 and a molecular weight of 972.16 g/mol. Its IUPAC name is N-[3-[3-[[2,4-dimethyl-5-[(Z)-(5-morpholin-4-ylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]propyl-methylamino]propyl]-2,4-dimethyl-5-[(Z)-(5-morpholin-4-ylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-[[2,4-dimethyl-5-[(Z)-(5-morpholin-4-ylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]propyl-methylamino]propyl]-2,4-dimethyl-5-[(Z)-(5-morpholin-4-ylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide
• PubChem CID: 25181821
• Molecular Formula: C47H57N9O10S2
• Molecular Weight: 972.16 g/mol
• Exact Mass: 971.37
• IUPAC Name: N-[3-[3-[[2,4-dimethyl-5-[(Z)-(5-morpholin-4-ylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]propyl-methylamino]propyl]-2,4-dimethyl-5-[(Z)-(5-morpholin-4-ylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide
• SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc32)c(C)c1C(=O)NCCCN(C)CCCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc32)c1C
• InChI: InChI=1S/C47H57N9O10S2/c1-28-40(26-36-34-24-32(8-10-38(34)52-44(36)57)67(61,62)55-16-20-65-21-17-55)50-30(3)42(28)46(59)48-12-6-14-54(5)15-7-13-49-47(60)43-29(2)41(51-31(43)4)27-37-35-25-33(9-11-39(35)53-45(37)58)68(63,64)56-18-22-66-23-19-56/h8-11,24-27,50-51H,6-7,12-23H2,1-5H3,(H,48,59)(H,49,60)(H,52,57)(H,53,58)/b36-26-,37-27-
• InChIKey: ASJUCZJXYLLNSX-VVNOXWDNSA-N
• XLogP: 3.48
• TPSA: 244.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.16
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[[2,4-dimethyl-5-[(Z)-(5-morpholin-4-ylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]propyl-methylamino]propyl]-2,4-dimethyl-5-[(Z)-(5-morpholin-4-ylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide?

The IUPAC name of N-[3-[3-[[2,4-dimethyl-5-[(Z)-(5-morpholin-4-ylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]propyl-methylamino]propyl]-2,4-dimethyl-5-[(Z)-(5-morpholin-4-ylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide (CID 25181821) is N-[3-[3-[[2,4-dimethyl-5-[(Z)-(5-morpholin-4-ylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]propyl-methylamino]propyl]-2,4-dimethyl-5-[(Z)-(5-morpholin-4-ylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide.

What is the SMILES notation for N-[3-[3-[[2,4-dimethyl-5-[(Z)-(5-morpholin-4-ylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]propyl-methylamino]propyl]-2,4-dimethyl-5-[(Z)-(5-morpholin-4-ylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide?

The canonical SMILES for N-[3-[3-[[2,4-dimethyl-5-[(Z)-(5-morpholin-4-ylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]propyl-methylamino]propyl]-2,4-dimethyl-5-[(Z)-(5-morpholin-4-ylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc32)c(C)c1C(=O)NCCCN(C)CCCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc32)c1C.

What is the InChIKey of N-[3-[3-[[2,4-dimethyl-5-[(Z)-(5-morpholin-4-ylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]propyl-methylamino]propyl]-2,4-dimethyl-5-[(Z)-(5-morpholin-4-ylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide?

The InChIKey is ASJUCZJXYLLNSX-VVNOXWDNSA-N. The full InChI is InChI=1S/C47H57N9O10S2/c1-28-40(26-36-34-24-32(8-10-38(34)52-44(36)57)67(61,62)55-16-20-65-21-17-55)50-30(3)42(28)46(59)48-12-6-14-54(5)15-7-13-49-47(60)43-29(2)41(51-31(43)4)27-37-35-25-33(9-11-39(35)53-45(37)58)68(63,64)56-18-22-66-23-19-56/h8-11,24-27,50-51H,6-7,12-23H2,1-5H3,(H,48,59)(H,49,60)(H,52,57)(H,53,58)/b36-26-,37-27-.

What are the key properties of N-[3-[3-[[2,4-dimethyl-5-[(Z)-(5-morpholin-4-ylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]propyl-methylamino]propyl]-2,4-dimethyl-5-[(Z)-(5-morpholin-4-ylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide?

N-[3-[3-[[2,4-dimethyl-5-[(Z)-(5-morpholin-4-ylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]propyl-methylamino]propyl]-2,4-dimethyl-5-[(Z)-(5-morpholin-4-ylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide has a molecular weight of 972.16 g/mol, XLogP of 3.48, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[[2,4-dimethyl-5-[(Z)-(5-morpholin-4-ylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]propyl-methylamino]propyl]-2,4-dimethyl-5-[(Z)-(5-morpholin-4-ylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 25181821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).