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

C16H20N2O3 — CID 172850721

IUPAC1-(cyclopropylmethyl)-6-(dimethylaminomethylidene)-7-oxo-4,5-dihydroindole-2-carboxylic acid
SMILESCN(C)C=C1CCc2cc(C(=O)O)n(CC3CC3)c2C1=O
InChIInChI=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)
InChIKeyYAMFGFBNNDCMHC-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.17
Rot. Bonds4

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 Name1-(cyclopropylmethyl)-6-(dimethylaminomethylidene)-7-oxo-4,5-dihydroindole-2-carboxylic acid
PubChem CID172850721
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name1-(cyclopropylmethyl)-6-(dimethylaminomethylidene)-7-oxo-4,5-dihydroindole-2-carboxylic acid
SMILESCN(C)C=C1CCc2cc(C(=O)O)n(CC3CC3)c2C1=O
InChIInChI=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)
InChIKeyYAMFGFBNNDCMHC-UHFFFAOYSA-N
XLogP2.17
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).