4,6-dichloro-3-[(E)-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-phenylpyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid

C24H21Cl2N3O5 — CID 18694388

About 4,6-dichloro-3-[(E)-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-phenylpyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid

4,6-dichloro-3-[(E)-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-phenylpyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid (PubChem CID 18694388) has the molecular formula C24H21Cl2N3O5 and a molecular weight of 502.35 g/mol. Its IUPAC name is 4,6-dichloro-3-[(E)-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-phenylpyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 4,6-dichloro-3-[(E)-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-phenylpyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid
• PubChem CID: 18694388
• Molecular Formula: C24H21Cl2N3O5
• Molecular Weight: 502.35 g/mol
• Exact Mass: 501.09
• IUPAC Name: 4,6-dichloro-3-[(E)-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-phenylpyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1C/C(=C\c2c(C(=O)O)[nH]c3cc(Cl)cc(Cl)c23)C(=O)N1c1ccccc1
• InChI: InChI=1S/C24H21Cl2N3O5/c1-24(2,3)34-23(33)28-12-13(21(30)29(28)15-7-5-4-6-8-15)9-16-19-17(26)10-14(25)11-18(19)27-20(16)22(31)32/h4-11,27H,12H2,1-3H3,(H,31,32)/b13-9+
• InChIKey: FSSAAZLYSXNXBH-UKTHLTGXSA-N
• XLogP: 5.76
• TPSA: 102.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.35
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-3-[(E)-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-phenylpyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid?

The IUPAC name of 4,6-dichloro-3-[(E)-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-phenylpyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid (CID 18694388) is 4,6-dichloro-3-[(E)-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-phenylpyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid.

What is the SMILES notation for 4,6-dichloro-3-[(E)-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-phenylpyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid?

The canonical SMILES for 4,6-dichloro-3-[(E)-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-phenylpyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid is CC(C)(C)OC(=O)N1C/C(=C\c2c(C(=O)O)[nH]c3cc(Cl)cc(Cl)c23)C(=O)N1c1ccccc1.

What is the InChIKey of 4,6-dichloro-3-[(E)-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-phenylpyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid?

The InChIKey is FSSAAZLYSXNXBH-UKTHLTGXSA-N. The full InChI is InChI=1S/C24H21Cl2N3O5/c1-24(2,3)34-23(33)28-12-13(21(30)29(28)15-7-5-4-6-8-15)9-16-19-17(26)10-14(25)11-18(19)27-20(16)22(31)32/h4-11,27H,12H2,1-3H3,(H,31,32)/b13-9+.

What are the key properties of 4,6-dichloro-3-[(E)-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-phenylpyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid?

4,6-dichloro-3-[(E)-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-phenylpyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid has a molecular weight of 502.35 g/mol, XLogP of 5.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-dichloro-3-[(E)-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-phenylpyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 18694388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).