propan-2-yl 6-(dimethylaminomethylidene)-1-[(4-methylphenyl)methyl]-7-oxo-4,5-dihydroindole-2-carboxylate

C23H28N2O3 — CID 162425693

IUPACpropan-2-yl 6-(dimethylaminomethylidene)-1-[(4-methylphenyl)methyl]-7-oxo-4,5-dihydroindole-2-carboxylate
SMILESCc1ccc(Cn2c(C(=O)OC(C)C)cc3c2C(=O)C(=CN(C)C)CC3)cc1
InChIInChI=1S/C23H28N2O3/c1-15(2)28-23(27)20-12-18-10-11-19(14-24(4)5)22(26)21(18)25(20)13-17-8-6-16(3)7-9-17/h6-9,12,14-15H,10-11,13H2,1-5H3
InChIKeyBQFGFEQWLBEJNL-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.98
Rot. Bonds5

About propan-2-yl 6-(dimethylaminomethylidene)-1-[(4-methylphenyl)methyl]-7-oxo-4,5-dihydroindole-2-carboxylate

propan-2-yl 6-(dimethylaminomethylidene)-1-[(4-methylphenyl)methyl]-7-oxo-4,5-dihydroindole-2-carboxylate (PubChem CID 162425693) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is propan-2-yl 6-(dimethylaminomethylidene)-1-[(4-methylphenyl)methyl]-7-oxo-4,5-dihydroindole-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-(dimethylaminomethylidene)-1-[(4-methylphenyl)methyl]-7-oxo-4,5-dihydroindole-2-carboxylate
PubChem CID162425693
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Namepropan-2-yl 6-(dimethylaminomethylidene)-1-[(4-methylphenyl)methyl]-7-oxo-4,5-dihydroindole-2-carboxylate
SMILESCc1ccc(Cn2c(C(=O)OC(C)C)cc3c2C(=O)C(=CN(C)C)CC3)cc1
InChIInChI=1S/C23H28N2O3/c1-15(2)28-23(27)20-12-18-10-11-19(14-24(4)5)22(26)21(18)25(20)13-17-8-6-16(3)7-9-17/h6-9,12,14-15H,10-11,13H2,1-5H3
InChIKeyBQFGFEQWLBEJNL-UHFFFAOYSA-N
XLogP3.98
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(cyclopropylmethyl)-6-(dimethylaminomethylidene)-7-oxo-4,5-dihydroindole-2-carboxylic acid
CID 172850721
6-(dimethylaminomethylidene)-2-[(4-methylphenyl)methyl]-4,5-dihydroindazol-7-one
CID 162425615
propan-2-yl (8Z)-8-(dimethylaminomethylidene)-9-oxo-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate
CID 166757759
ethyl 1-benzyl-7-(hydroxymethylidene)-8-oxo-5,6-dihydro-4H-cyclohepta[b]pyrrole-2-carboxylate
CID 145189628
1-[(4-methylphenyl)methyl]-7-oxo-5,6-dihydro-4H-indole-2-carboxylic acid
CID 123448058
ethyl 1-[(2,4-dimethylphenyl)methyl]-8-oxo-7-phenyl-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate;ethyl 1-[(4-methylphenyl)methyl]-7-(4-methylphenyl)sulfonyl-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate;methyl 1-[(2-methylphenyl)methyl]-8-oxo-7-phenyl-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate;propan-2-yl 1-[(4-methylphenyl)methyl]-8-oxo-7-phenyl-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate;tris(sulfur dioxide)
CID 163451088
propan-2-yl N-formyl-N-[(4-methylphenyl)methyl]carbamate
CID 142928968
propan-2-yl 4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
CID 23411118
ethyl 1-[(4-methylphenyl)methyl]indole-2-carboxylate
CID 155536959
ethyl 1-benzyl-8-oxo-7-phenyl-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate
CID 162425649
2-hydroxyethyl 1-[(4-methylphenyl)methyl]-4-oxo-6,7-dihydro-5H-indole-2-carboxylate
CID 139547915
ethyl 1-[(2,4-dimethylphenyl)methyl]-7-oxo-5,6-dihydro-4H-indole-2-carboxylate
CID 162425697

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-(dimethylaminomethylidene)-1-[(4-methylphenyl)methyl]-7-oxo-4,5-dihydroindole-2-carboxylate?
The IUPAC name of propan-2-yl 6-(dimethylaminomethylidene)-1-[(4-methylphenyl)methyl]-7-oxo-4,5-dihydroindole-2-carboxylate (CID 162425693) is propan-2-yl 6-(dimethylaminomethylidene)-1-[(4-methylphenyl)methyl]-7-oxo-4,5-dihydroindole-2-carboxylate.
What is the SMILES notation for propan-2-yl 6-(dimethylaminomethylidene)-1-[(4-methylphenyl)methyl]-7-oxo-4,5-dihydroindole-2-carboxylate?
The canonical SMILES for propan-2-yl 6-(dimethylaminomethylidene)-1-[(4-methylphenyl)methyl]-7-oxo-4,5-dihydroindole-2-carboxylate is Cc1ccc(Cn2c(C(=O)OC(C)C)cc3c2C(=O)C(=CN(C)C)CC3)cc1.
What is the InChIKey of propan-2-yl 6-(dimethylaminomethylidene)-1-[(4-methylphenyl)methyl]-7-oxo-4,5-dihydroindole-2-carboxylate?
The InChIKey is BQFGFEQWLBEJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-15(2)28-23(27)20-12-18-10-11-19(14-24(4)5)22(26)21(18)25(20)13-17-8-6-16(3)7-9-17/h6-9,12,14-15H,10-11,13H2,1-5H3.
What are the key properties of propan-2-yl 6-(dimethylaminomethylidene)-1-[(4-methylphenyl)methyl]-7-oxo-4,5-dihydroindole-2-carboxylate?
propan-2-yl 6-(dimethylaminomethylidene)-1-[(4-methylphenyl)methyl]-7-oxo-4,5-dihydroindole-2-carboxylate has a molecular weight of 380.49 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-(dimethylaminomethylidene)-1-[(4-methylphenyl)methyl]-7-oxo-4,5-dihydroindole-2-carboxylate is sourced from PubChem (CID 162425693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).