5-diazo-1-[(3,4-dichlorophenyl)methyl]-4-oxo-6,7-dihydroindole-2-carboxylic acid

C16H11Cl2N3O3 — CID 57203159

IUPAC5-diazo-1-[(3,4-dichlorophenyl)methyl]-4-oxo-6,7-dihydroindole-2-carboxylic acid
SMILES[N-]=[N+]=C1CCc2c(cc(C(=O)O)n2Cc2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C16H11Cl2N3O3/c17-10-2-1-8(5-11(10)18)7-21-13-4-3-12(20-19)15(22)9(13)6-14(21)16(23)24/h1-2,5-6H,3-4,7H2,(H,23,24)
InChIKeyWTJKKDVYZSRIFT-UHFFFAOYSA-N
MW364.19 g/mol
LogP3.34
Rot. Bonds3

About 5-diazo-1-[(3,4-dichlorophenyl)methyl]-4-oxo-6,7-dihydroindole-2-carboxylic acid

5-diazo-1-[(3,4-dichlorophenyl)methyl]-4-oxo-6,7-dihydroindole-2-carboxylic acid (PubChem CID 57203159) has the molecular formula C16H11Cl2N3O3 and a molecular weight of 364.19 g/mol. Its IUPAC name is 5-diazo-1-[(3,4-dichlorophenyl)methyl]-4-oxo-6,7-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name5-diazo-1-[(3,4-dichlorophenyl)methyl]-4-oxo-6,7-dihydroindole-2-carboxylic acid
PubChem CID57203159
Molecular FormulaC16H11Cl2N3O3
Molecular Weight364.19 g/mol
Exact Mass363.02
IUPAC Name5-diazo-1-[(3,4-dichlorophenyl)methyl]-4-oxo-6,7-dihydroindole-2-carboxylic acid
SMILES[N-]=[N+]=C1CCc2c(cc(C(=O)O)n2Cc2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C16H11Cl2N3O3/c17-10-2-1-8(5-11(10)18)7-21-13-4-3-12(20-19)15(22)9(13)6-14(21)16(23)24/h1-2,5-6H,3-4,7H2,(H,23,24)
InChIKeyWTJKKDVYZSRIFT-UHFFFAOYSA-N
XLogP3.34
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.19
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-diazo-1-[(3,4-dichlorophenyl)methyl]-4-oxo-6,7-dihydroindole-2-carboxylic acid?
The IUPAC name of 5-diazo-1-[(3,4-dichlorophenyl)methyl]-4-oxo-6,7-dihydroindole-2-carboxylic acid (CID 57203159) is 5-diazo-1-[(3,4-dichlorophenyl)methyl]-4-oxo-6,7-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 5-diazo-1-[(3,4-dichlorophenyl)methyl]-4-oxo-6,7-dihydroindole-2-carboxylic acid?
The canonical SMILES for 5-diazo-1-[(3,4-dichlorophenyl)methyl]-4-oxo-6,7-dihydroindole-2-carboxylic acid is [N-]=[N+]=C1CCc2c(cc(C(=O)O)n2Cc2ccc(Cl)c(Cl)c2)C1=O.
What is the InChIKey of 5-diazo-1-[(3,4-dichlorophenyl)methyl]-4-oxo-6,7-dihydroindole-2-carboxylic acid?
The InChIKey is WTJKKDVYZSRIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3O3/c17-10-2-1-8(5-11(10)18)7-21-13-4-3-12(20-19)15(22)9(13)6-14(21)16(23)24/h1-2,5-6H,3-4,7H2,(H,23,24).
What are the key properties of 5-diazo-1-[(3,4-dichlorophenyl)methyl]-4-oxo-6,7-dihydroindole-2-carboxylic acid?
5-diazo-1-[(3,4-dichlorophenyl)methyl]-4-oxo-6,7-dihydroindole-2-carboxylic acid has a molecular weight of 364.19 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diazo-1-[(3,4-dichlorophenyl)methyl]-4-oxo-6,7-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 57203159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).