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

C35H43N7O5 — CID 66676116

About 1-[2-amino-1-(diethylamino)-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-(diethylamino)-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 66676116) has the molecular formula C35H43N7O5 and a molecular weight of 641.77 g/mol. Its IUPAC name is 1-[2-amino-1-(diethylamino)-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-(diethylamino)-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: 66676116
• Molecular Formula: C35H43N7O5
• Molecular Weight: 641.77 g/mol
• Exact Mass: 641.33
• IUPAC Name: 1-[2-amino-1-(diethylamino)-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: CCN(CC)C(C(N)=O)n1c(C)c(C(=O)O)c(C)c1C=C1C(=O)Nc2cc(NC(=O)c3ccc(CN4CCN(C)CC4)cc3)ccc21
• InChI: InChI=1S/C35H43N7O5/c1-6-41(7-2)34(31(36)43)42-22(4)30(35(46)47)21(3)29(42)19-27-26-13-12-25(18-28(26)38-33(27)45)37-32(44)24-10-8-23(9-11-24)20-40-16-14-39(5)15-17-40/h8-13,18-19,34H,6-7,14-17,20H2,1-5H3,(H2,36,43)(H,37,44)(H,38,45)(H,46,47)
• InChIKey: BQQDJFUGECURGE-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 153.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.77
LogP ≤ 5	3.62
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-(diethylamino)-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-(diethylamino)-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 66676116) is 1-[2-amino-1-(diethylamino)-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-(diethylamino)-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-(diethylamino)-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 CCN(CC)C(C(N)=O)n1c(C)c(C(=O)O)c(C)c1C=C1C(=O)Nc2cc(NC(=O)c3ccc(CN4CCN(C)CC4)cc3)ccc21.

What is the InChIKey of 1-[2-amino-1-(diethylamino)-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 BQQDJFUGECURGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N7O5/c1-6-41(7-2)34(31(36)43)42-22(4)30(35(46)47)21(3)29(42)19-27-26-13-12-25(18-28(26)38-33(27)45)37-32(44)24-10-8-23(9-11-24)20-40-16-14-39(5)15-17-40/h8-13,18-19,34H,6-7,14-17,20H2,1-5H3,(H2,36,43)(H,37,44)(H,38,45)(H,46,47).

What are the key properties of 1-[2-amino-1-(diethylamino)-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-(diethylamino)-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 641.77 g/mol, XLogP of 3.62, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-amino-1-(diethylamino)-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 66676116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).