4-[3-chloro-5-(trifluoromethyl)phenyl]-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4-oxobutanamide

C21H17ClF3N3O2 — CID 172960879

IUPAC4-[3-chloro-5-(trifluoromethyl)phenyl]-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4-oxobutanamide
SMILESCc1[nH]c2ccccc2c1/C=N/NC(=O)CCC(=O)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C21H17ClF3N3O2/c1-12-17(16-4-2-3-5-18(16)27-12)11-26-28-20(30)7-6-19(29)13-8-14(21(23,24)25)10-15(22)9-13/h2-5,8-11,27H,6-7H2,1H3,(H,28,30)/b26-11+
InChIKeyTXRSKEFKBAERFA-KBKYJPHKSA-N
MW435.83 g/mol
LogP5.26
Rot. Bonds6

About 4-[3-chloro-5-(trifluoromethyl)phenyl]-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4-oxobutanamide

4-[3-chloro-5-(trifluoromethyl)phenyl]-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4-oxobutanamide (PubChem CID 172960879) has the molecular formula C21H17ClF3N3O2 and a molecular weight of 435.83 g/mol. Its IUPAC name is 4-[3-chloro-5-(trifluoromethyl)phenyl]-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4-oxobutanamide.

Molecular Properties

Compound Name4-[3-chloro-5-(trifluoromethyl)phenyl]-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4-oxobutanamide
PubChem CID172960879
Molecular FormulaC21H17ClF3N3O2
Molecular Weight435.83 g/mol
Exact Mass435.10
IUPAC Name4-[3-chloro-5-(trifluoromethyl)phenyl]-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4-oxobutanamide
SMILESCc1[nH]c2ccccc2c1/C=N/NC(=O)CCC(=O)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C21H17ClF3N3O2/c1-12-17(16-4-2-3-5-18(16)27-12)11-26-28-20(30)7-6-19(29)13-8-14(21(23,24)25)10-15(22)9-13/h2-5,8-11,27H,6-7H2,1H3,(H,28,30)/b26-11+
InChIKeyTXRSKEFKBAERFA-KBKYJPHKSA-N
XLogP5.26
TPSA74.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.83
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-chloro-N-[2-oxo-2-[2-[(2-phenyl-1H-indol-3-yl)methylidene]hydrazinyl]ethyl]-5-(trifluoromethyl)benzamide
CID 137047797
N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-phenylpropanamide
CID 135420145
2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]acetamide
CID 136874831
3-(benzotriazol-1-yl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]propanamide
CID 135659012
3,5-dihydroxy-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]benzamide
CID 135403084
2-(2-methylanilino)-N-[(2-methyl-1H-indol-3-yl)methylideneamino]acetamide
CID 968085
2-(3,4-dimethylphenoxy)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]acetamide
CID 135569427
2-(4-bromo-2,6-dimethylphenoxy)-N-[(2-methyl-1H-indol-3-yl)methylideneamino]acetamide
CID 4660446
4-(4-methoxyphenyl)-4-oxo-N-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]butanamide
CID 172948018
3-hydroxy-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]benzamide
CID 136852030
3-chloro-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135559981
3,4,5-trimethoxy-N-[2-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 135648148

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(trifluoromethyl)phenyl]-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4-oxobutanamide?
The IUPAC name of 4-[3-chloro-5-(trifluoromethyl)phenyl]-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4-oxobutanamide (CID 172960879) is 4-[3-chloro-5-(trifluoromethyl)phenyl]-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4-oxobutanamide.
What is the SMILES notation for 4-[3-chloro-5-(trifluoromethyl)phenyl]-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4-oxobutanamide?
The canonical SMILES for 4-[3-chloro-5-(trifluoromethyl)phenyl]-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4-oxobutanamide is Cc1[nH]c2ccccc2c1/C=N/NC(=O)CCC(=O)c1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[3-chloro-5-(trifluoromethyl)phenyl]-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4-oxobutanamide?
The InChIKey is TXRSKEFKBAERFA-KBKYJPHKSA-N. The full InChI is InChI=1S/C21H17ClF3N3O2/c1-12-17(16-4-2-3-5-18(16)27-12)11-26-28-20(30)7-6-19(29)13-8-14(21(23,24)25)10-15(22)9-13/h2-5,8-11,27H,6-7H2,1H3,(H,28,30)/b26-11+.
What are the key properties of 4-[3-chloro-5-(trifluoromethyl)phenyl]-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4-oxobutanamide?
4-[3-chloro-5-(trifluoromethyl)phenyl]-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4-oxobutanamide has a molecular weight of 435.83 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(trifluoromethyl)phenyl]-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4-oxobutanamide is sourced from PubChem (CID 172960879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).