1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-2,4-dimethyl-5-[[6-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid

C42H47N9O6 — CID 66675278

About 1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-2,4-dimethyl-5-[[6-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid

1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-2,4-dimethyl-5-[[6-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid (PubChem CID 66675278) has the molecular formula C42H47N9O6 and a molecular weight of 773.90 g/mol. Its IUPAC name is 1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-2,4-dimethyl-5-[[6-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-2,4-dimethyl-5-[[6-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid
• PubChem CID: 66675278
• Molecular Formula: C42H47N9O6
• Molecular Weight: 773.90 g/mol
• Exact Mass: 773.36
• IUPAC Name: 1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-2,4-dimethyl-5-[[6-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid
• SMILES: Cc1c(C(=O)O)c(C)n(C(C(N)=O)N2CCCC2)c1C=C1C(=O)Nc2cc(NC(=O)Nc3cccc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)c3)ccc21
• InChI: InChI=1S/C42H47N9O6/c1-25-35(51(26(2)36(25)41(55)56)40(37(43)52)50-15-4-5-16-50)23-33-32-14-13-31(22-34(32)47-39(33)54)46-42(57)45-30-8-6-7-29(21-30)44-38(53)28-11-9-27(10-12-28)24-49-19-17-48(3)18-20-49/h6-14,21-23,40H,4-5,15-20,24H2,1-3H3,(H2,43,52)(H,44,53)(H,47,54)(H,55,56)(H2,45,46,57)
• InChIKey: CXRNEAPNFZPFBW-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 194.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	773.90
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-2,4-dimethyl-5-[[6-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid?

The IUPAC name of 1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-2,4-dimethyl-5-[[6-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid (CID 66675278) is 1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-2,4-dimethyl-5-[[6-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid.

What is the SMILES notation for 1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-2,4-dimethyl-5-[[6-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid?

The canonical SMILES for 1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-2,4-dimethyl-5-[[6-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid is Cc1c(C(=O)O)c(C)n(C(C(N)=O)N2CCCC2)c1C=C1C(=O)Nc2cc(NC(=O)Nc3cccc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)c3)ccc21.

What is the InChIKey of 1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-2,4-dimethyl-5-[[6-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid?

The InChIKey is CXRNEAPNFZPFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N9O6/c1-25-35(51(26(2)36(25)41(55)56)40(37(43)52)50-15-4-5-16-50)23-33-32-14-13-31(22-34(32)47-39(33)54)46-42(57)45-30-8-6-7-29(21-30)44-38(53)28-11-9-27(10-12-28)24-49-19-17-48(3)18-20-49/h6-14,21-23,40H,4-5,15-20,24H2,1-3H3,(H2,43,52)(H,44,53)(H,47,54)(H,55,56)(H2,45,46,57).

What are the key properties of 1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-2,4-dimethyl-5-[[6-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid?

1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-2,4-dimethyl-5-[[6-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid has a molecular weight of 773.90 g/mol, XLogP of 5.02, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-2,4-dimethyl-5-[[6-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 66675278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).