1-(cyclopropylmethyl)-6-(dimethylaminomethylidene)-7-oxo-4,5-dihydroindole-2-carboxylic acid

C₁₆H₂₀N₂O₃ — CID 172850721

About 1-(cyclopropylmethyl)-6-(dimethylaminomethylidene)-7-oxo-4,5-dihydroindole-2-carboxylic acid

1-(cyclopropylmethyl)-6-(dimethylaminomethylidene)-7-oxo-4,5-dihydroindole-2-carboxylic acid (PubChem CID 172850721) has the molecular formula C₁₆H₂₀N₂O₃ and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-6-(dimethylaminomethylidene)-7-oxo-4,5-dihydroindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-(cyclopropylmethyl)-6-(dimethylaminomethylidene)-7-oxo-4,5-dihydroindole-2-carboxylic acid
• PubChem CID: 172850721
• Molecular Formula: C₁₆H₂₀N₂O₃
• Molecular Weight: 288.35 g/mol
• Exact Mass: 288.15
• IUPAC Name: 1-(cyclopropylmethyl)-6-(dimethylaminomethylidene)-7-oxo-4,5-dihydroindole-2-carboxylic acid
• SMILES: CN(C)C=C1CCc2cc(C(=O)O)n(CC3CC3)c2C1=O
• InChI: InChI=1S/C16H20N2O3/c1-17(2)9-12-6-5-11-7-13(16(20)21)18(8-10-3-4-10)14(11)15(12)19/h7,9-10H,3-6,8H2,1-2H3,(H,20,21)
• InChIKey: YAMFGFBNNDCMHC-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 62.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	288.35
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	1
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 1-(cyclopropylmethyl)-6-(dimethylaminomethylidene)-7-oxo-4,5-dihydroindole-2-carboxylic acid?

The IUPAC name of 1-(cyclopropylmethyl)-6-(dimethylaminomethylidene)-7-oxo-4,5-dihydroindole-2-carboxylic acid (CID 172850721) is 1-(cyclopropylmethyl)-6-(dimethylaminomethylidene)-7-oxo-4,5-dihydroindole-2-carboxylic acid.

What is the SMILES notation for 1-(cyclopropylmethyl)-6-(dimethylaminomethylidene)-7-oxo-4,5-dihydroindole-2-carboxylic acid?

The canonical SMILES for 1-(cyclopropylmethyl)-6-(dimethylaminomethylidene)-7-oxo-4,5-dihydroindole-2-carboxylic acid is CN(C)C=C1CCc2cc(C(=O)O)n(CC3CC3)c2C1=O.

What is the InChIKey of 1-(cyclopropylmethyl)-6-(dimethylaminomethylidene)-7-oxo-4,5-dihydroindole-2-carboxylic acid?

The InChIKey is YAMFGFBNNDCMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-17(2)9-12-6-5-11-7-13(16(20)21)18(8-10-3-4-10)14(11)15(12)19/h7,9-10H,3-6,8H2,1-2H3,(H,20,21).

What are the key properties of 1-(cyclopropylmethyl)-6-(dimethylaminomethylidene)-7-oxo-4,5-dihydroindole-2-carboxylic acid?

1-(cyclopropylmethyl)-6-(dimethylaminomethylidene)-7-oxo-4,5-dihydroindole-2-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclopropylmethyl)-6-(dimethylaminomethylidene)-7-oxo-4,5-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 172850721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172850721 — identifiers, structure, computed properties (public domain)

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