(3E)-3-[[5-[[4-(2,4-dichlorophenyl)pyrimidin-2-yl]amino]-1-methylindol-3-yl]methylidene]-1H-indol-2-one

C28H19Cl2N5O — CID 127045241

IUPAC(3E)-3-[[5-[[4-(2,4-dichlorophenyl)pyrimidin-2-yl]amino]-1-methylindol-3-yl]methylidene]-1H-indol-2-one
SMILESCn1cc(/C=C2/C(=O)Nc3ccccc32)c2cc(Nc3nccc(-c4ccc(Cl)cc4Cl)n3)ccc21
InChIInChI=1S/C28H19Cl2N5O/c1-35-15-16(12-22-19-4-2-3-5-24(19)33-27(22)36)21-14-18(7-9-26(21)35)32-28-31-11-10-25(34-28)20-8-6-17(29)13-23(20)30/h2-15H,1H3,(H,33,36)(H,31,32,34)/b22-12+
InChIKeyHHUHKGMXFBBNPB-WSDLNYQXSA-N
MW512.40 g/mol
LogP7.18
Rot. Bonds4

About (3E)-3-[[5-[[4-(2,4-dichlorophenyl)pyrimidin-2-yl]amino]-1-methylindol-3-yl]methylidene]-1H-indol-2-one

(3E)-3-[[5-[[4-(2,4-dichlorophenyl)pyrimidin-2-yl]amino]-1-methylindol-3-yl]methylidene]-1H-indol-2-one (PubChem CID 127045241) has the molecular formula C28H19Cl2N5O and a molecular weight of 512.40 g/mol. Its IUPAC name is (3E)-3-[[5-[[4-(2,4-dichlorophenyl)pyrimidin-2-yl]amino]-1-methylindol-3-yl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[[5-[[4-(2,4-dichlorophenyl)pyrimidin-2-yl]amino]-1-methylindol-3-yl]methylidene]-1H-indol-2-one
PubChem CID127045241
Molecular FormulaC28H19Cl2N5O
Molecular Weight512.40 g/mol
Exact Mass511.10
IUPAC Name(3E)-3-[[5-[[4-(2,4-dichlorophenyl)pyrimidin-2-yl]amino]-1-methylindol-3-yl]methylidene]-1H-indol-2-one
SMILESCn1cc(/C=C2/C(=O)Nc3ccccc32)c2cc(Nc3nccc(-c4ccc(Cl)cc4Cl)n3)ccc21
InChIInChI=1S/C28H19Cl2N5O/c1-35-15-16(12-22-19-4-2-3-5-24(19)33-27(22)36)21-14-18(7-9-26(21)35)32-28-31-11-10-25(34-28)20-8-6-17(29)13-23(20)30/h2-15H,1H3,(H,33,36)(H,31,32,34)/b22-12+
InChIKeyHHUHKGMXFBBNPB-WSDLNYQXSA-N
XLogP7.18
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.40
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Thz1
CID 73602827
N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[4-(dimethylamino)butanoylamino]benzamide
CID 119081415
1-[5-(4-Amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(2-chlorophenyl)ethanone
CID 53467392
N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide
CID 53361480
N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 78357763
(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 118025416
N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 124134227
2-(6-chloro-1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 166625781
N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)-3-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide
CID 53375784
8-[(2-Chlorophenyl)methyl]-6-(1-methylindol-3-yl)pteridin-7-one
CID 3234267
N-[2-(4-Chlorophenyl)ethyl]-3-{3H-imidazo[4,5-B]pyridin-3-YL}-2-methylbenzamide
CID 16022353
3-[[4-[(2-phenyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]benzamide;hydrochloride
CID 44532755

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[5-[[4-(2,4-dichlorophenyl)pyrimidin-2-yl]amino]-1-methylindol-3-yl]methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-3-[[5-[[4-(2,4-dichlorophenyl)pyrimidin-2-yl]amino]-1-methylindol-3-yl]methylidene]-1H-indol-2-one (CID 127045241) is (3E)-3-[[5-[[4-(2,4-dichlorophenyl)pyrimidin-2-yl]amino]-1-methylindol-3-yl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[[5-[[4-(2,4-dichlorophenyl)pyrimidin-2-yl]amino]-1-methylindol-3-yl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-3-[[5-[[4-(2,4-dichlorophenyl)pyrimidin-2-yl]amino]-1-methylindol-3-yl]methylidene]-1H-indol-2-one is Cn1cc(/C=C2/C(=O)Nc3ccccc32)c2cc(Nc3nccc(-c4ccc(Cl)cc4Cl)n3)ccc21.
What is the InChIKey of (3E)-3-[[5-[[4-(2,4-dichlorophenyl)pyrimidin-2-yl]amino]-1-methylindol-3-yl]methylidene]-1H-indol-2-one?
The InChIKey is HHUHKGMXFBBNPB-WSDLNYQXSA-N. The full InChI is InChI=1S/C28H19Cl2N5O/c1-35-15-16(12-22-19-4-2-3-5-24(19)33-27(22)36)21-14-18(7-9-26(21)35)32-28-31-11-10-25(34-28)20-8-6-17(29)13-23(20)30/h2-15H,1H3,(H,33,36)(H,31,32,34)/b22-12+.
What are the key properties of (3E)-3-[[5-[[4-(2,4-dichlorophenyl)pyrimidin-2-yl]amino]-1-methylindol-3-yl]methylidene]-1H-indol-2-one?
(3E)-3-[[5-[[4-(2,4-dichlorophenyl)pyrimidin-2-yl]amino]-1-methylindol-3-yl]methylidene]-1H-indol-2-one has a molecular weight of 512.40 g/mol, XLogP of 7.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[5-[[4-(2,4-dichlorophenyl)pyrimidin-2-yl]amino]-1-methylindol-3-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 127045241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).