1-[2-amino-1-(dimethylamino)-2-oxoethyl]-5-[[7-(5-benzamido-2-methylanilino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethylpyrrole-3-carboxylic acid

C34H34N6O5 — CID 66675071

About 1-[2-amino-1-(dimethylamino)-2-oxoethyl]-5-[[7-(5-benzamido-2-methylanilino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethylpyrrole-3-carboxylic acid

1-[2-amino-1-(dimethylamino)-2-oxoethyl]-5-[[7-(5-benzamido-2-methylanilino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethylpyrrole-3-carboxylic acid (PubChem CID 66675071) has the molecular formula C34H34N6O5 and a molecular weight of 606.68 g/mol. Its IUPAC name is 1-[2-amino-1-(dimethylamino)-2-oxoethyl]-5-[[7-(5-benzamido-2-methylanilino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-amino-1-(dimethylamino)-2-oxoethyl]-5-[[7-(5-benzamido-2-methylanilino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethylpyrrole-3-carboxylic acid
• PubChem CID: 66675071
• Molecular Formula: C34H34N6O5
• Molecular Weight: 606.68 g/mol
• Exact Mass: 606.26
• IUPAC Name: 1-[2-amino-1-(dimethylamino)-2-oxoethyl]-5-[[7-(5-benzamido-2-methylanilino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethylpyrrole-3-carboxylic acid
• SMILES: Cc1ccc(NC(=O)c2ccccc2)cc1Nc1cccc2c1NC(=O)C2=Cc1c(C)c(C(=O)O)c(C)n1C(C(N)=O)N(C)C
• InChI: InChI=1S/C34H34N6O5/c1-18-14-15-22(36-31(42)21-10-7-6-8-11-21)16-26(18)37-25-13-9-12-23-24(32(43)38-29(23)25)17-27-19(2)28(34(44)45)20(3)40(27)33(30(35)41)39(4)5/h6-17,33,37H,1-5H3,(H2,35,41)(H,36,42)(H,38,43)(H,44,45)
• InChIKey: SJZTZHVDTPSTMH-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 158.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.68
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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]-5-[[7-(5-benzamido-2-methylanilino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethylpyrrole-3-carboxylic acid?

The IUPAC name of 1-[2-amino-1-(dimethylamino)-2-oxoethyl]-5-[[7-(5-benzamido-2-methylanilino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethylpyrrole-3-carboxylic acid (CID 66675071) is 1-[2-amino-1-(dimethylamino)-2-oxoethyl]-5-[[7-(5-benzamido-2-methylanilino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethylpyrrole-3-carboxylic acid.

What is the SMILES notation for 1-[2-amino-1-(dimethylamino)-2-oxoethyl]-5-[[7-(5-benzamido-2-methylanilino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethylpyrrole-3-carboxylic acid?

The canonical SMILES for 1-[2-amino-1-(dimethylamino)-2-oxoethyl]-5-[[7-(5-benzamido-2-methylanilino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethylpyrrole-3-carboxylic acid is Cc1ccc(NC(=O)c2ccccc2)cc1Nc1cccc2c1NC(=O)C2=Cc1c(C)c(C(=O)O)c(C)n1C(C(N)=O)N(C)C.

What is the InChIKey of 1-[2-amino-1-(dimethylamino)-2-oxoethyl]-5-[[7-(5-benzamido-2-methylanilino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethylpyrrole-3-carboxylic acid?

The InChIKey is SJZTZHVDTPSTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N6O5/c1-18-14-15-22(36-31(42)21-10-7-6-8-11-21)16-26(18)37-25-13-9-12-23-24(32(43)38-29(23)25)17-27-19(2)28(34(44)45)20(3)40(27)33(30(35)41)39(4)5/h6-17,33,37H,1-5H3,(H2,35,41)(H,36,42)(H,38,43)(H,44,45).

What are the key properties of 1-[2-amino-1-(dimethylamino)-2-oxoethyl]-5-[[7-(5-benzamido-2-methylanilino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethylpyrrole-3-carboxylic acid?

1-[2-amino-1-(dimethylamino)-2-oxoethyl]-5-[[7-(5-benzamido-2-methylanilino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethylpyrrole-3-carboxylic acid has a molecular weight of 606.68 g/mol, XLogP of 5.15, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-amino-1-(dimethylamino)-2-oxoethyl]-5-[[7-(5-benzamido-2-methylanilino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 66675071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).