(4Z)-4-(dimethylaminomethylidene)-2-[2-(1H-indol-3-yl)ethyl]isoquinoline-1,3-dione

C22H21N3O2 — CID 6512110

IUPAC(4Z)-4-(dimethylaminomethylidene)-2-[2-(1H-indol-3-yl)ethyl]isoquinoline-1,3-dione
SMILESCN(C)/C=C1\C(=O)N(CCc2c[nH]c3ccccc23)C(=O)c2ccccc21
InChIInChI=1S/C22H21N3O2/c1-24(2)14-19-17-8-3-4-9-18(17)21(26)25(22(19)27)12-11-15-13-23-20-10-6-5-7-16(15)20/h3-10,13-14,23H,11-12H2,1-2H3/b19-14-
InChIKeyPIBKJJYBJCXWMF-RGEXLXHISA-N
MW359.43 g/mol
LogP3.30
Rot. Bonds4

About (4Z)-4-(dimethylaminomethylidene)-2-[2-(1H-indol-3-yl)ethyl]isoquinoline-1,3-dione

(4Z)-4-(dimethylaminomethylidene)-2-[2-(1H-indol-3-yl)ethyl]isoquinoline-1,3-dione (PubChem CID 6512110) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is (4Z)-4-(dimethylaminomethylidene)-2-[2-(1H-indol-3-yl)ethyl]isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4Z)-4-(dimethylaminomethylidene)-2-[2-(1H-indol-3-yl)ethyl]isoquinoline-1,3-dione
PubChem CID6512110
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name(4Z)-4-(dimethylaminomethylidene)-2-[2-(1H-indol-3-yl)ethyl]isoquinoline-1,3-dione
SMILESCN(C)/C=C1\C(=O)N(CCc2c[nH]c3ccccc23)C(=O)c2ccccc21
InChIInChI=1S/C22H21N3O2/c1-24(2)14-19-17-8-3-4-9-18(17)21(26)25(22(19)27)12-11-15-13-23-20-10-6-5-7-16(15)20/h3-10,13-14,23H,11-12H2,1-2H3/b19-14-
InChIKeyPIBKJJYBJCXWMF-RGEXLXHISA-N
XLogP3.30
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4Z)-4-(dimethylaminomethylidene)-2-[2-(1H-indol-3-yl)ethyl]isoquinoline-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(1H-indol-3-yl)propyl]isoindole-1,3-dione
CID 906585
2-[2-(1H-indol-3-yl)ethyl]-5-methylisoindole-1,3-dione
CID 1204633
2-(1H-indol-3-ylmethyl)isoindole-1,3-dione
CID 12504745
2-[2-(1H-indol-3-yl)ethyl]-4H-isoquinoline-1,3-dione
CID 3775891
2-[2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 906603
3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]-1-[2-(1H-indol-3-yl)ethyl]pyrrole-2,5-dione
CID 110543024
N-(1-hydroxypropan-2-yl)-2-[2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 42651933
N-butan-2-yl-2-[2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 42653008
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[2-(1H-indol-3-yl)ethyl]guanidine
CID 110995331
(1,3-dioxoisoindol-2-yl)methyl 3-(1H-indol-3-yl)propanoate
CID 5207428
1-[2-(1H-indol-3-yl)ethyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571676
2-[2-(5-cyclohexyl-1H-indol-3-yl)ethyl]isoindole-1,3-dione
CID 10499546

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(dimethylaminomethylidene)-2-[2-(1H-indol-3-yl)ethyl]isoquinoline-1,3-dione?
The IUPAC name of (4Z)-4-(dimethylaminomethylidene)-2-[2-(1H-indol-3-yl)ethyl]isoquinoline-1,3-dione (CID 6512110) is (4Z)-4-(dimethylaminomethylidene)-2-[2-(1H-indol-3-yl)ethyl]isoquinoline-1,3-dione.
What is the SMILES notation for (4Z)-4-(dimethylaminomethylidene)-2-[2-(1H-indol-3-yl)ethyl]isoquinoline-1,3-dione?
The canonical SMILES for (4Z)-4-(dimethylaminomethylidene)-2-[2-(1H-indol-3-yl)ethyl]isoquinoline-1,3-dione is CN(C)/C=C1\C(=O)N(CCc2c[nH]c3ccccc23)C(=O)c2ccccc21.
What is the InChIKey of (4Z)-4-(dimethylaminomethylidene)-2-[2-(1H-indol-3-yl)ethyl]isoquinoline-1,3-dione?
The InChIKey is PIBKJJYBJCXWMF-RGEXLXHISA-N. The full InChI is InChI=1S/C22H21N3O2/c1-24(2)14-19-17-8-3-4-9-18(17)21(26)25(22(19)27)12-11-15-13-23-20-10-6-5-7-16(15)20/h3-10,13-14,23H,11-12H2,1-2H3/b19-14-.
What are the key properties of (4Z)-4-(dimethylaminomethylidene)-2-[2-(1H-indol-3-yl)ethyl]isoquinoline-1,3-dione?
(4Z)-4-(dimethylaminomethylidene)-2-[2-(1H-indol-3-yl)ethyl]isoquinoline-1,3-dione has a molecular weight of 359.43 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(dimethylaminomethylidene)-2-[2-(1H-indol-3-yl)ethyl]isoquinoline-1,3-dione is sourced from PubChem (CID 6512110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).