2-oxo-3-[C-phenyl-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1,3-dihydroindole-6-carboxylic acid

C29H23N5O4 — CID 123142127

About 2-oxo-3-[C-phenyl-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1,3-dihydroindole-6-carboxylic acid

2-oxo-3-[C-phenyl-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1,3-dihydroindole-6-carboxylic acid (PubChem CID 123142127) has the molecular formula C29H23N5O4 and a molecular weight of 505.53 g/mol. Its IUPAC name is 2-oxo-3-[C-phenyl-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1,3-dihydroindole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-oxo-3-[C-phenyl-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1,3-dihydroindole-6-carboxylic acid
• PubChem CID: 123142127
• Molecular Formula: C29H23N5O4
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.18
• IUPAC Name: 2-oxo-3-[C-phenyl-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1,3-dihydroindole-6-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc2c(c1)CCN2C(=O)Cn1cccn1)c1ccccc1
• InChI: InChI=1S/C29H23N5O4/c35-25(17-33-13-4-12-30-33)34-14-11-19-15-21(8-10-24(19)34)31-27(18-5-2-1-3-6-18)26-22-9-7-20(29(37)38)16-23(22)32-28(26)36/h1-10,12-13,15-16,26H,11,14,17H2,(H,32,36)(H,37,38)/b31-27+
• InChIKey: HYHHMQLTFHQXQY-TVKQRKNISA-N
• XLogP: 4.03
• TPSA: 116.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-[C-phenyl-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1,3-dihydroindole-6-carboxylic acid?

The IUPAC name of 2-oxo-3-[C-phenyl-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1,3-dihydroindole-6-carboxylic acid (CID 123142127) is 2-oxo-3-[C-phenyl-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1,3-dihydroindole-6-carboxylic acid.

What is the SMILES notation for 2-oxo-3-[C-phenyl-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1,3-dihydroindole-6-carboxylic acid?

The canonical SMILES for 2-oxo-3-[C-phenyl-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1,3-dihydroindole-6-carboxylic acid is O=C(O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc2c(c1)CCN2C(=O)Cn1cccn1)c1ccccc1.

What is the InChIKey of 2-oxo-3-[C-phenyl-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1,3-dihydroindole-6-carboxylic acid?

The InChIKey is HYHHMQLTFHQXQY-TVKQRKNISA-N. The full InChI is InChI=1S/C29H23N5O4/c35-25(17-33-13-4-12-30-33)34-14-11-19-15-21(8-10-24(19)34)31-27(18-5-2-1-3-6-18)26-22-9-7-20(29(37)38)16-23(22)32-28(26)36/h1-10,12-13,15-16,26H,11,14,17H2,(H,32,36)(H,37,38)/b31-27+.

What are the key properties of 2-oxo-3-[C-phenyl-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1,3-dihydroindole-6-carboxylic acid?

2-oxo-3-[C-phenyl-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1,3-dihydroindole-6-carboxylic acid has a molecular weight of 505.53 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-oxo-3-[C-phenyl-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1,3-dihydroindole-6-carboxylic acid is sourced from PubChem (CID 123142127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).