3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-[(2-hydroxy-1H-indol-3-yl)imino]-2-oxopropanamide

C22H20N4O3 — CID 136666593

IUPAC3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-[(2-hydroxy-1H-indol-3-yl)imino]-2-oxopropanamide
SMILESCC1(C)Cc2ccccc2C(=CC(=O)C(=O)/N=N/c2c(O)[nH]c3ccccc23)N1
InChIInChI=1S/C22H20N4O3/c1-22(2)12-13-7-3-4-8-14(13)17(24-22)11-18(27)20(28)26-25-19-15-9-5-6-10-16(15)23-21(19)29/h3-11,23-24,29H,12H2,1-2H3/b17-11?,26-25+
InChIKeyVNEOSEBTUFBTCB-AZUGYIBRSA-N
MW388.43 g/mol
LogP4.02
Rot. Bonds3

About 3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-[(2-hydroxy-1H-indol-3-yl)imino]-2-oxopropanamide

3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-[(2-hydroxy-1H-indol-3-yl)imino]-2-oxopropanamide (PubChem CID 136666593) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-[(2-hydroxy-1H-indol-3-yl)imino]-2-oxopropanamide.

Molecular Properties

Compound Name3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-[(2-hydroxy-1H-indol-3-yl)imino]-2-oxopropanamide
PubChem CID136666593
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-[(2-hydroxy-1H-indol-3-yl)imino]-2-oxopropanamide
SMILESCC1(C)Cc2ccccc2C(=CC(=O)C(=O)/N=N/c2c(O)[nH]c3ccccc23)N1
InChIInChI=1S/C22H20N4O3/c1-22(2)12-13-7-3-4-8-14(13)17(24-22)11-18(27)20(28)26-25-19-15-9-5-6-10-16(15)23-21(19)29/h3-11,23-24,29H,12H2,1-2H3/b17-11?,26-25+
InChIKeyVNEOSEBTUFBTCB-AZUGYIBRSA-N
XLogP4.02
TPSA106.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-[(2-hydroxy-1H-indol-3-yl)imino]-2-oxopropanamide 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

methyl 3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanoate
CID 5172752
1-cyclododecyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
CID 69212093
2-[4-[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoacetyl]piperazin-1-yl]-N-[(2-hydroxy-1H-indol-3-yl)imino]-2-oxoacetamide
CID 137274442
N-[(2-hydroxy-1H-indol-3-yl)imino]cyclopropanecarboxamide
CID 922351
(3Z)-N-[(E)-benzylideneamino]-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanamide
CID 6877710
2-[[(2-hydroxy-1H-indol-3-yl)diazenyl]methylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 5200919
(3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxo-N-(1,3-thiazol-2-yl)propanamide
CID 5296655
(2-hydroxy-1H-indol-3-yl)iminothiourea
CID 690109
2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-morpholin-4-ylethanone
CID 823921
5-[2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]thiophene-2-carbonitrile
CID 69210000
N-[(2-hydroxy-1H-indol-3-yl)imino]-4-methylbenzamide
CID 747707
5-[[(2-hydroxy-1H-indol-3-yl)diazenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 4226240

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-[(2-hydroxy-1H-indol-3-yl)imino]-2-oxopropanamide?
The IUPAC name of 3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-[(2-hydroxy-1H-indol-3-yl)imino]-2-oxopropanamide (CID 136666593) is 3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-[(2-hydroxy-1H-indol-3-yl)imino]-2-oxopropanamide.
What is the SMILES notation for 3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-[(2-hydroxy-1H-indol-3-yl)imino]-2-oxopropanamide?
The canonical SMILES for 3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-[(2-hydroxy-1H-indol-3-yl)imino]-2-oxopropanamide is CC1(C)Cc2ccccc2C(=CC(=O)C(=O)/N=N/c2c(O)[nH]c3ccccc23)N1.
What is the InChIKey of 3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-[(2-hydroxy-1H-indol-3-yl)imino]-2-oxopropanamide?
The InChIKey is VNEOSEBTUFBTCB-AZUGYIBRSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-22(2)12-13-7-3-4-8-14(13)17(24-22)11-18(27)20(28)26-25-19-15-9-5-6-10-16(15)23-21(19)29/h3-11,23-24,29H,12H2,1-2H3/b17-11?,26-25+.
What are the key properties of 3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-[(2-hydroxy-1H-indol-3-yl)imino]-2-oxopropanamide?
3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-[(2-hydroxy-1H-indol-3-yl)imino]-2-oxopropanamide has a molecular weight of 388.43 g/mol, XLogP of 4.02, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-[(2-hydroxy-1H-indol-3-yl)imino]-2-oxopropanamide is sourced from PubChem (CID 136666593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).