methyl 3-[[3-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]indol-1-yl]methyl]benzoate

C28H23N3O4 — CID 3944547

IUPACmethyl 3-[[3-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]indol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2cc(C=C(C#N)C(=O)Nc3ccc(OC)cc3)c3ccccc32)c1
InChIInChI=1S/C28H23N3O4/c1-34-24-12-10-23(11-13-24)30-27(32)21(16-29)15-22-18-31(26-9-4-3-8-25(22)26)17-19-6-5-7-20(14-19)28(33)35-2/h3-15,18H,17H2,1-2H3,(H,30,32)
InChIKeyVHFHTLOKMVJCEK-UHFFFAOYSA-N
MW465.51 g/mol
LogP5.03
Rot. Bonds7

About methyl 3-[[3-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]indol-1-yl]methyl]benzoate

methyl 3-[[3-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]indol-1-yl]methyl]benzoate (PubChem CID 3944547) has the molecular formula C28H23N3O4 and a molecular weight of 465.51 g/mol. Its IUPAC name is methyl 3-[[3-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]indol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]indol-1-yl]methyl]benzoate
PubChem CID3944547
Molecular FormulaC28H23N3O4
Molecular Weight465.51 g/mol
Exact Mass465.17
IUPAC Namemethyl 3-[[3-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]indol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2cc(C=C(C#N)C(=O)Nc3ccc(OC)cc3)c3ccccc32)c1
InChIInChI=1S/C28H23N3O4/c1-34-24-12-10-23(11-13-24)30-27(32)21(16-29)15-22-18-31(26-9-4-3-8-25(22)26)17-19-6-5-7-20(14-19)28(33)35-2/h3-15,18H,17H2,1-2H3,(H,30,32)
InChIKeyVHFHTLOKMVJCEK-UHFFFAOYSA-N
XLogP5.03
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.51
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[[3-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]indol-1-yl]methyl]benzoate with MolForge

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Related Compounds

(Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 22300098
(E)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide
CID 1352689
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 6126968
(Z)-2-cyano-N-(3-methoxyphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 15991170
3-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 4604685
(Z)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-(3-methoxyphenyl)prop-2-enamide
CID 21216119
3-[[(Z)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2379378
2-cyano-N-(3-ethoxyphenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 3769070
methyl 5-[[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398465
(E)-2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 21234574
methyl 2-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 1130789
3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 3138666

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]indol-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[3-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]indol-1-yl]methyl]benzoate (CID 3944547) is methyl 3-[[3-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]indol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[3-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]indol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[3-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]indol-1-yl]methyl]benzoate is COC(=O)c1cccc(Cn2cc(C=C(C#N)C(=O)Nc3ccc(OC)cc3)c3ccccc32)c1.
What is the InChIKey of methyl 3-[[3-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]indol-1-yl]methyl]benzoate?
The InChIKey is VHFHTLOKMVJCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O4/c1-34-24-12-10-23(11-13-24)30-27(32)21(16-29)15-22-18-31(26-9-4-3-8-25(22)26)17-19-6-5-7-20(14-19)28(33)35-2/h3-15,18H,17H2,1-2H3,(H,30,32).
What are the key properties of methyl 3-[[3-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]indol-1-yl]methyl]benzoate?
methyl 3-[[3-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]indol-1-yl]methyl]benzoate has a molecular weight of 465.51 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]indol-1-yl]methyl]benzoate is sourced from PubChem (CID 3944547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).