(E)-2-cyano-N-(2,4-dichlorophenyl)-3-[1-[(3-fluorophenyl)methyl]indol-5-yl]prop-2-enamide

C25H16Cl2FN3O — CID 126239258

IUPAC(E)-2-cyano-N-(2,4-dichlorophenyl)-3-[1-[(3-fluorophenyl)methyl]indol-5-yl]prop-2-enamide
SMILESN#C/C(=C\c1ccc2c(ccn2Cc2cccc(F)c2)c1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H16Cl2FN3O/c26-20-5-6-23(22(27)13-20)30-25(32)19(14-29)11-16-4-7-24-18(10-16)8-9-31(24)15-17-2-1-3-21(28)12-17/h1-13H,15H2,(H,30,32)/b19-11+
InChIKeyDCLLWOVBTRCCAV-YBFXNURJSA-N
MW464.33 g/mol
LogP6.68
Rot. Bonds5

About (E)-2-cyano-N-(2,4-dichlorophenyl)-3-[1-[(3-fluorophenyl)methyl]indol-5-yl]prop-2-enamide

(E)-2-cyano-N-(2,4-dichlorophenyl)-3-[1-[(3-fluorophenyl)methyl]indol-5-yl]prop-2-enamide (PubChem CID 126239258) has the molecular formula C25H16Cl2FN3O and a molecular weight of 464.33 g/mol. Its IUPAC name is (E)-2-cyano-N-(2,4-dichlorophenyl)-3-[1-[(3-fluorophenyl)methyl]indol-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2,4-dichlorophenyl)-3-[1-[(3-fluorophenyl)methyl]indol-5-yl]prop-2-enamide
PubChem CID126239258
Molecular FormulaC25H16Cl2FN3O
Molecular Weight464.33 g/mol
Exact Mass463.07
IUPAC Name(E)-2-cyano-N-(2,4-dichlorophenyl)-3-[1-[(3-fluorophenyl)methyl]indol-5-yl]prop-2-enamide
SMILESN#C/C(=C\c1ccc2c(ccn2Cc2cccc(F)c2)c1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H16Cl2FN3O/c26-20-5-6-23(22(27)13-20)30-25(32)19(14-29)11-16-4-7-24-18(10-16)8-9-31(24)15-17-2-1-3-21(28)12-17/h1-13H,15H2,(H,30,32)/b19-11+
InChIKeyDCLLWOVBTRCCAV-YBFXNURJSA-N
XLogP6.68
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.33
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-3-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 3991507
(E)-2-cyano-N-(2,4-dichlorophenyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide
CID 55480055
[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]urea
CID 126247362
2-cyano-N-(2,4-dichlorophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 4565061
(E)-3-(3-bromo-4-fluorophenyl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 7967210
(Z)-2-cyano-3-(dibenzylamino)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 108828890
5-fluoro-1-[(3-fluorophenyl)methyl]indole
CID 63852171
(E)-2-cyano-N-(2,4-dichlorophenyl)-3-(3-ethoxy-4-iodophenyl)prop-2-enamide
CID 21229895
(E)-3-(4-bromothiophen-2-yl)-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
CID 7969380
2-cyano-3-(3,4-dichlorophenyl)-N-(2-fluorophenyl)prop-2-enamide
CID 78575259
(E)-2-cyano-N-(2,4-dichlorophenyl)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enamide
CID 27718232
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide
CID 86877769

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2,4-dichlorophenyl)-3-[1-[(3-fluorophenyl)methyl]indol-5-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2,4-dichlorophenyl)-3-[1-[(3-fluorophenyl)methyl]indol-5-yl]prop-2-enamide (CID 126239258) is (E)-2-cyano-N-(2,4-dichlorophenyl)-3-[1-[(3-fluorophenyl)methyl]indol-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2,4-dichlorophenyl)-3-[1-[(3-fluorophenyl)methyl]indol-5-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2,4-dichlorophenyl)-3-[1-[(3-fluorophenyl)methyl]indol-5-yl]prop-2-enamide is N#C/C(=C\c1ccc2c(ccn2Cc2cccc(F)c2)c1)C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-2-cyano-N-(2,4-dichlorophenyl)-3-[1-[(3-fluorophenyl)methyl]indol-5-yl]prop-2-enamide?
The InChIKey is DCLLWOVBTRCCAV-YBFXNURJSA-N. The full InChI is InChI=1S/C25H16Cl2FN3O/c26-20-5-6-23(22(27)13-20)30-25(32)19(14-29)11-16-4-7-24-18(10-16)8-9-31(24)15-17-2-1-3-21(28)12-17/h1-13H,15H2,(H,30,32)/b19-11+.
What are the key properties of (E)-2-cyano-N-(2,4-dichlorophenyl)-3-[1-[(3-fluorophenyl)methyl]indol-5-yl]prop-2-enamide?
(E)-2-cyano-N-(2,4-dichlorophenyl)-3-[1-[(3-fluorophenyl)methyl]indol-5-yl]prop-2-enamide has a molecular weight of 464.33 g/mol, XLogP of 6.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2,4-dichlorophenyl)-3-[1-[(3-fluorophenyl)methyl]indol-5-yl]prop-2-enamide is sourced from PubChem (CID 126239258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).