(2R)-2-[5-[(E)-[1-(2,3-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid

C22H15Cl2N3O5 — CID 126198830

IUPAC(2R)-2-[5-[(E)-[1-(2,3-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid
SMILESC[C@H](C(=O)O)n1ccc2cc(/C=C3\C(=O)NC(=O)N(c4cccc(Cl)c4Cl)C3=O)ccc21
InChIInChI=1S/C22H15Cl2N3O5/c1-11(21(30)31)26-8-7-13-9-12(5-6-16(13)26)10-14-19(28)25-22(32)27(20(14)29)17-4-2-3-15(23)18(17)24/h2-11H,1H3,(H,30,31)(H,25,28,32)/b14-10+/t11-/m1/s1
InChIKeyZAZWVLPRSNLSFM-ZTMOJVSCSA-N
MW472.28 g/mol
LogP4.26
Rot. Bonds4

About (2R)-2-[5-[(E)-[1-(2,3-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid

(2R)-2-[5-[(E)-[1-(2,3-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid (PubChem CID 126198830) has the molecular formula C22H15Cl2N3O5 and a molecular weight of 472.28 g/mol. Its IUPAC name is (2R)-2-[5-[(E)-[1-(2,3-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[5-[(E)-[1-(2,3-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid
PubChem CID126198830
Molecular FormulaC22H15Cl2N3O5
Molecular Weight472.28 g/mol
Exact Mass471.04
IUPAC Name(2R)-2-[5-[(E)-[1-(2,3-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid
SMILESC[C@H](C(=O)O)n1ccc2cc(/C=C3\C(=O)NC(=O)N(c4cccc(Cl)c4Cl)C3=O)ccc21
InChIInChI=1S/C22H15Cl2N3O5/c1-11(21(30)31)26-8-7-13-9-12(5-6-16(13)26)10-14-19(28)25-22(32)27(20(14)29)17-4-2-3-15(23)18(17)24/h2-11H,1H3,(H,30,31)(H,25,28,32)/b14-10+/t11-/m1/s1
InChIKeyZAZWVLPRSNLSFM-ZTMOJVSCSA-N
XLogP4.26
TPSA108.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.28
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (2R)-2-[5-[(E)-[1-(2,3-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid 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

(2R)-2-[5-[(E)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid
CID 126202084
(2R)-2-[5-[(E)-[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid
CID 126202401
(2S)-2-[5-[(E)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid
CID 126194439
(5E)-1-(2,3-dichlorophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126070569
(5E)-1-(2,3-dichlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1304752
(5E)-1-(2,3-dichlorophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126107155
(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126102300
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126114968
(5Z)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 50854061
(5Z)-1-(2,3-dichlorophenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50866452
(5E)-1-(2,3-dichlorophenyl)-5-[(5-iodofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2266296
(5E)-1-(2,3-dichlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5350057

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[(E)-[1-(2,3-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid?
The IUPAC name of (2R)-2-[5-[(E)-[1-(2,3-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid (CID 126198830) is (2R)-2-[5-[(E)-[1-(2,3-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[5-[(E)-[1-(2,3-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid?
The canonical SMILES for (2R)-2-[5-[(E)-[1-(2,3-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid is C[C@H](C(=O)O)n1ccc2cc(/C=C3\C(=O)NC(=O)N(c4cccc(Cl)c4Cl)C3=O)ccc21.
What is the InChIKey of (2R)-2-[5-[(E)-[1-(2,3-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid?
The InChIKey is ZAZWVLPRSNLSFM-ZTMOJVSCSA-N. The full InChI is InChI=1S/C22H15Cl2N3O5/c1-11(21(30)31)26-8-7-13-9-12(5-6-16(13)26)10-14-19(28)25-22(32)27(20(14)29)17-4-2-3-15(23)18(17)24/h2-11H,1H3,(H,30,31)(H,25,28,32)/b14-10+/t11-/m1/s1.
What are the key properties of (2R)-2-[5-[(E)-[1-(2,3-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid?
(2R)-2-[5-[(E)-[1-(2,3-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid has a molecular weight of 472.28 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[(E)-[1-(2,3-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid is sourced from PubChem (CID 126198830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).