2-[[2-(dimethylamino)acetyl]-methylamino]-5-[[(6-methoxycarbonyl-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoic acid

C29H28N4O6 — CID 91061883

About 2-[[2-(dimethylamino)acetyl]-methylamino]-5-[[(6-methoxycarbonyl-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoic acid

2-[[2-(dimethylamino)acetyl]-methylamino]-5-[[(6-methoxycarbonyl-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoic acid (PubChem CID 91061883) has the molecular formula C29H28N4O6 and a molecular weight of 528.57 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)acetyl]-methylamino]-5-[[(6-methoxycarbonyl-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[2-(dimethylamino)acetyl]-methylamino]-5-[[(6-methoxycarbonyl-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoic acid
• PubChem CID: 91061883
• Molecular Formula: C29H28N4O6
• Molecular Weight: 528.57 g/mol
• Exact Mass: 528.20
• IUPAC Name: 2-[[2-(dimethylamino)acetyl]-methylamino]-5-[[(6-methoxycarbonyl-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoic acid
• SMILES: COC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(N(C)C(=O)CN(C)C)c(C(=O)O)c1)c1ccccc1
• InChI: InChI=1S/C29H28N4O6/c1-32(2)16-24(34)33(3)23-13-11-19(15-21(23)28(36)37)30-26(17-8-6-5-7-9-17)25-20-12-10-18(29(38)39-4)14-22(20)31-27(25)35/h5-15,25H,16H2,1-4H3,(H,31,35)(H,36,37)/b30-26+
• InChIKey: VONGUCYPCALLFY-URGPHPNLSA-N
• XLogP: 3.55
• TPSA: 128.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.57
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)acetyl]-methylamino]-5-[[(6-methoxycarbonyl-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoic acid?

The IUPAC name of 2-[[2-(dimethylamino)acetyl]-methylamino]-5-[[(6-methoxycarbonyl-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoic acid (CID 91061883) is 2-[[2-(dimethylamino)acetyl]-methylamino]-5-[[(6-methoxycarbonyl-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoic acid.

What is the SMILES notation for 2-[[2-(dimethylamino)acetyl]-methylamino]-5-[[(6-methoxycarbonyl-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoic acid?

The canonical SMILES for 2-[[2-(dimethylamino)acetyl]-methylamino]-5-[[(6-methoxycarbonyl-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoic acid is COC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(N(C)C(=O)CN(C)C)c(C(=O)O)c1)c1ccccc1.

What is the InChIKey of 2-[[2-(dimethylamino)acetyl]-methylamino]-5-[[(6-methoxycarbonyl-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoic acid?

The InChIKey is VONGUCYPCALLFY-URGPHPNLSA-N. The full InChI is InChI=1S/C29H28N4O6/c1-32(2)16-24(34)33(3)23-13-11-19(15-21(23)28(36)37)30-26(17-8-6-5-7-9-17)25-20-12-10-18(29(38)39-4)14-22(20)31-27(25)35/h5-15,25H,16H2,1-4H3,(H,31,35)(H,36,37)/b30-26+.

What are the key properties of 2-[[2-(dimethylamino)acetyl]-methylamino]-5-[[(6-methoxycarbonyl-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoic acid?

2-[[2-(dimethylamino)acetyl]-methylamino]-5-[[(6-methoxycarbonyl-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoic acid has a molecular weight of 528.57 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(dimethylamino)acetyl]-methylamino]-5-[[(6-methoxycarbonyl-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoic acid is sourced from PubChem (CID 91061883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).