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

C33H39N7O5 — CID 66674400

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

1-[2-amino-1-(dimethylamino)-2-oxoethyl]-2,4-dimethyl-5-[[6-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid (PubChem CID 66674400) has the molecular formula C33H39N7O5 and a molecular weight of 613.72 g/mol. Its IUPAC name is 1-[2-amino-1-(dimethylamino)-2-oxoethyl]-2,4-dimethyl-5-[[6-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-amino-1-(dimethylamino)-2-oxoethyl]-2,4-dimethyl-5-[[6-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid
• PubChem CID: 66674400
• Molecular Formula: C33H39N7O5
• Molecular Weight: 613.72 g/mol
• Exact Mass: 613.30
• IUPAC Name: 1-[2-amino-1-(dimethylamino)-2-oxoethyl]-2,4-dimethyl-5-[[6-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid
• SMILES: Cc1c(C(=O)O)c(C)n(C(C(N)=O)N(C)C)c1C=C1C(=O)Nc2cc(NC(=O)c3ccc(CN4CCN(C)CC4)cc3)ccc21
• InChI: InChI=1S/C33H39N7O5/c1-19-27(40(20(2)28(19)33(44)45)32(29(34)41)37(3)4)17-25-24-11-10-23(16-26(24)36-31(25)43)35-30(42)22-8-6-21(7-9-22)18-39-14-12-38(5)13-15-39/h6-11,16-17,32H,12-15,18H2,1-5H3,(H2,34,41)(H,35,42)(H,36,43)(H,44,45)
• InChIKey: TXEILOOCXQLPLR-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 153.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.72
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-(dimethylamino)-2-oxoethyl]-2,4-dimethyl-5-[[6-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid?

The IUPAC name of 1-[2-amino-1-(dimethylamino)-2-oxoethyl]-2,4-dimethyl-5-[[6-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid (CID 66674400) is 1-[2-amino-1-(dimethylamino)-2-oxoethyl]-2,4-dimethyl-5-[[6-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid.

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

The canonical SMILES for 1-[2-amino-1-(dimethylamino)-2-oxoethyl]-2,4-dimethyl-5-[[6-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid is Cc1c(C(=O)O)c(C)n(C(C(N)=O)N(C)C)c1C=C1C(=O)Nc2cc(NC(=O)c3ccc(CN4CCN(C)CC4)cc3)ccc21.

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

The InChIKey is TXEILOOCXQLPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O5/c1-19-27(40(20(2)28(19)33(44)45)32(29(34)41)37(3)4)17-25-24-11-10-23(16-26(24)36-31(25)43)35-30(42)22-8-6-21(7-9-22)18-39-14-12-38(5)13-15-39/h6-11,16-17,32H,12-15,18H2,1-5H3,(H2,34,41)(H,35,42)(H,36,43)(H,44,45).

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

1-[2-amino-1-(dimethylamino)-2-oxoethyl]-2,4-dimethyl-5-[[6-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid has a molecular weight of 613.72 g/mol, XLogP of 2.84, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-amino-1-(dimethylamino)-2-oxoethyl]-2,4-dimethyl-5-[[6-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 66674400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).