(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[2-(2,4-dichloroanilino)-2-oxoethyl]-N-propylprop-2-enamide

C25H24Cl2N4O2 — CID 55329898

IUPAC(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[2-(2,4-dichloroanilino)-2-oxoethyl]-N-propylprop-2-enamide
SMILESCCCN(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)/C=C/c1cn(CCC#N)c2ccccc12
InChIInChI=1S/C25H24Cl2N4O2/c1-2-13-31(17-24(32)29-22-10-9-19(26)15-21(22)27)25(33)11-8-18-16-30(14-5-12-28)23-7-4-3-6-20(18)23/h3-4,6-11,15-16H,2,5,13-14,17H2,1H3,(H,29,32)/b11-8+
InChIKeyPYQUIAUDTBJQJZ-DHZHZOJOSA-N
MW483.40 g/mol
LogP5.75
Rot. Bonds9

About (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[2-(2,4-dichloroanilino)-2-oxoethyl]-N-propylprop-2-enamide

(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[2-(2,4-dichloroanilino)-2-oxoethyl]-N-propylprop-2-enamide (PubChem CID 55329898) has the molecular formula C25H24Cl2N4O2 and a molecular weight of 483.40 g/mol. Its IUPAC name is (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[2-(2,4-dichloroanilino)-2-oxoethyl]-N-propylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[2-(2,4-dichloroanilino)-2-oxoethyl]-N-propylprop-2-enamide
PubChem CID55329898
Molecular FormulaC25H24Cl2N4O2
Molecular Weight483.40 g/mol
Exact Mass482.13
IUPAC Name(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[2-(2,4-dichloroanilino)-2-oxoethyl]-N-propylprop-2-enamide
SMILESCCCN(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)/C=C/c1cn(CCC#N)c2ccccc12
InChIInChI=1S/C25H24Cl2N4O2/c1-2-13-31(17-24(32)29-22-10-9-19(26)15-21(22)27)25(33)11-8-18-16-30(14-5-12-28)23-7-4-3-6-20(18)23/h3-4,6-11,15-16H,2,5,13-14,17H2,1H3,(H,29,32)/b11-8+
InChIKeyPYQUIAUDTBJQJZ-DHZHZOJOSA-N
XLogP5.75
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.40
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[2-(2,4-dichloroanilino)-2-oxoethyl]-N-propyl-3-pyridin-4-ylprop-2-enamide
CID 60553668
N-[2-(2,4-dichloroanilino)-2-oxoethyl]-1-methyl-2-oxo-N-propylquinoline-4-carboxamide
CID 55755026
(E)-N-[(5-chlorothiophen-2-yl)methyl]-3-[1-(2-cyanoethyl)indol-3-yl]-N-prop-2-enylprop-2-enamide
CID 39736500
3-[1-(2-cyanoethyl)indol-3-yl]-N-[(2-fluorophenyl)methyl]-N-methylprop-2-enamide
CID 78768902
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2,5-dimethylphenyl)prop-2-enamide
CID 8712555
(E)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-(2-nitrophenyl)-N-propylprop-2-enamide
CID 26730414
3-cyano-N-[2-(2,4-dichloroanilino)-2-oxoethyl]-N-propylbenzamide
CID 31185067
(E)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyl-3-thiophen-2-ylprop-2-enamide
CID 2554994
N-[3-[[(E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoyl]amino]phenyl]-2-methylpropanamide
CID 55609833
N-[2-(2,4-dichloroanilino)-2-oxoethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)-N-propylpropanamide
CID 31185431
(Z)-3-[1-(2-cyanoethyl)indol-3-yl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 137309635
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-methyl-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 75369288

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[2-(2,4-dichloroanilino)-2-oxoethyl]-N-propylprop-2-enamide?
The IUPAC name of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[2-(2,4-dichloroanilino)-2-oxoethyl]-N-propylprop-2-enamide (CID 55329898) is (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[2-(2,4-dichloroanilino)-2-oxoethyl]-N-propylprop-2-enamide.
What is the SMILES notation for (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[2-(2,4-dichloroanilino)-2-oxoethyl]-N-propylprop-2-enamide?
The canonical SMILES for (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[2-(2,4-dichloroanilino)-2-oxoethyl]-N-propylprop-2-enamide is CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)/C=C/c1cn(CCC#N)c2ccccc12.
What is the InChIKey of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[2-(2,4-dichloroanilino)-2-oxoethyl]-N-propylprop-2-enamide?
The InChIKey is PYQUIAUDTBJQJZ-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H24Cl2N4O2/c1-2-13-31(17-24(32)29-22-10-9-19(26)15-21(22)27)25(33)11-8-18-16-30(14-5-12-28)23-7-4-3-6-20(18)23/h3-4,6-11,15-16H,2,5,13-14,17H2,1H3,(H,29,32)/b11-8+.
What are the key properties of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[2-(2,4-dichloroanilino)-2-oxoethyl]-N-propylprop-2-enamide?
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[2-(2,4-dichloroanilino)-2-oxoethyl]-N-propylprop-2-enamide has a molecular weight of 483.40 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[2-(2,4-dichloroanilino)-2-oxoethyl]-N-propylprop-2-enamide is sourced from PubChem (CID 55329898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).