(2S)-2-cyano-N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylacetamide

C25H18Cl2N4O — CID 126210883

IUPAC(2S)-2-cyano-N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylacetamide
SMILESN#C[C@@H](C(=O)N/N=C\c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12)c1ccccc1
InChIInChI=1S/C25H18Cl2N4O/c26-20-11-10-18(23(27)12-20)15-31-16-19(21-8-4-5-9-24(21)31)14-29-30-25(32)22(13-28)17-6-2-1-3-7-17/h1-12,14,16,22H,15H2,(H,30,32)/b29-14-/t22-/m1/s1
InChIKeyCLCNKRKCEUAOHU-WGJSBGIVSA-N
MW461.35 g/mol
LogP5.75
Rot. Bonds6

About (2S)-2-cyano-N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylacetamide

(2S)-2-cyano-N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylacetamide (PubChem CID 126210883) has the molecular formula C25H18Cl2N4O and a molecular weight of 461.35 g/mol. Its IUPAC name is (2S)-2-cyano-N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-cyano-N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylacetamide
PubChem CID126210883
Molecular FormulaC25H18Cl2N4O
Molecular Weight461.35 g/mol
Exact Mass460.09
IUPAC Name(2S)-2-cyano-N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylacetamide
SMILESN#C[C@@H](C(=O)N/N=C\c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12)c1ccccc1
InChIInChI=1S/C25H18Cl2N4O/c26-20-11-10-18(23(27)12-20)15-31-16-19(21-8-4-5-9-24(21)31)14-29-30-25(32)22(13-28)17-6-2-1-3-7-17/h1-12,14,16,22H,15H2,(H,30,32)/b29-14-/t22-/m1/s1
InChIKeyCLCNKRKCEUAOHU-WGJSBGIVSA-N
XLogP5.75
TPSA70.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.35
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-cyano-N-[(Z)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylacetamide
CID 126206363
2-(4-chlorophenyl)-N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 126149478
N-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-naphthalen-1-ylsulfanylacetamide
CID 5075051
N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(4-methylphenyl)acetamide
CID 126365049
ethyl N-[(1S)-3-[(2Z)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 126003342
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2,2-diphenylacetamide
CID 23476926
N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126377852
1-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-nitroguanidine
CID 135495390
(3S)-N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 126010253
N-[(E)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-4-ethoxybenzamide
CID 17246263
N-[(E)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 58523948
4-amino-N-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 1360529

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylacetamide?
The IUPAC name of (2S)-2-cyano-N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylacetamide (CID 126210883) is (2S)-2-cyano-N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylacetamide.
What is the SMILES notation for (2S)-2-cyano-N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylacetamide?
The canonical SMILES for (2S)-2-cyano-N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylacetamide is N#C[C@@H](C(=O)N/N=C\c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12)c1ccccc1.
What is the InChIKey of (2S)-2-cyano-N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylacetamide?
The InChIKey is CLCNKRKCEUAOHU-WGJSBGIVSA-N. The full InChI is InChI=1S/C25H18Cl2N4O/c26-20-11-10-18(23(27)12-20)15-31-16-19(21-8-4-5-9-24(21)31)14-29-30-25(32)22(13-28)17-6-2-1-3-7-17/h1-12,14,16,22H,15H2,(H,30,32)/b29-14-/t22-/m1/s1.
What are the key properties of (2S)-2-cyano-N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylacetamide?
(2S)-2-cyano-N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylacetamide has a molecular weight of 461.35 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylacetamide is sourced from PubChem (CID 126210883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).