1-[2-amino-1-(diethylamino)-2-oxoethyl]-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

C42H49N9O6 — CID 66675283

About 1-[2-amino-1-(diethylamino)-2-oxoethyl]-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-1-(diethylamino)-2-oxoethyl]-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 66675283) has the molecular formula C42H49N9O6 and a molecular weight of 775.91 g/mol. Its IUPAC name is 1-[2-amino-1-(diethylamino)-2-oxoethyl]-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-1-(diethylamino)-2-oxoethyl]-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: 66675283
• Molecular Formula: C42H49N9O6
• Molecular Weight: 775.91 g/mol
• Exact Mass: 775.38
• IUPAC Name: 1-[2-amino-1-(diethylamino)-2-oxoethyl]-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: CCN(CC)C(C(N)=O)n1c(C)c(C(=O)O)c(C)c1C=C1C(=O)Nc2cc(NC(=O)Nc3cccc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)c3)ccc21
• InChI: InChI=1S/C42H49N9O6/c1-6-50(7-2)40(37(43)52)51-26(4)36(41(55)56)25(3)35(51)23-33-32-16-15-31(22-34(32)47-39(33)54)46-42(57)45-30-10-8-9-29(21-30)44-38(53)28-13-11-27(12-14-28)24-49-19-17-48(5)18-20-49/h8-16,21-23,40H,6-7,17-20,24H2,1-5H3,(H2,43,52)(H,44,53)(H,47,54)(H,55,56)(H2,45,46,57)
• InChIKey: SESFURTWLQKMKN-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 194.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	775.91
LogP ≤ 5	5.27
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-1-(diethylamino)-2-oxoethyl]-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-1-(diethylamino)-2-oxoethyl]-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 66675283) is 1-[2-amino-1-(diethylamino)-2-oxoethyl]-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-1-(diethylamino)-2-oxoethyl]-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-1-(diethylamino)-2-oxoethyl]-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 CCN(CC)C(C(N)=O)n1c(C)c(C(=O)O)c(C)c1C=C1C(=O)Nc2cc(NC(=O)Nc3cccc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)c3)ccc21.

What is the InChIKey of 1-[2-amino-1-(diethylamino)-2-oxoethyl]-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 SESFURTWLQKMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49N9O6/c1-6-50(7-2)40(37(43)52)51-26(4)36(41(55)56)25(3)35(51)23-33-32-16-15-31(22-34(32)47-39(33)54)46-42(57)45-30-10-8-9-29(21-30)44-38(53)28-13-11-27(12-14-28)24-49-19-17-48(5)18-20-49/h8-16,21-23,40H,6-7,17-20,24H2,1-5H3,(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-1-(diethylamino)-2-oxoethyl]-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-1-(diethylamino)-2-oxoethyl]-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 775.91 g/mol, XLogP of 5.27, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-amino-1-(diethylamino)-2-oxoethyl]-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 66675283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).