methyl 5-[[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]methyl]furan-2-carboxylate

C25H19N3O4 — CID 126398465

IUPACmethyl 5-[[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2cc(/C=C(/C#N)C(=O)Nc3ccccc3)c3ccccc32)o1
InChIInChI=1S/C25H19N3O4/c1-31-25(30)23-12-11-20(32-23)16-28-15-18(21-9-5-6-10-22(21)28)13-17(14-26)24(29)27-19-7-3-2-4-8-19/h2-13,15H,16H2,1H3,(H,27,29)/b17-13-
InChIKeyTULWOQUOODDRPN-LGMDPLHJSA-N
MW425.44 g/mol
LogP4.61
Rot. Bonds6

About methyl 5-[[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]methyl]furan-2-carboxylate

methyl 5-[[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]methyl]furan-2-carboxylate (PubChem CID 126398465) has the molecular formula C25H19N3O4 and a molecular weight of 425.44 g/mol. Its IUPAC name is methyl 5-[[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]methyl]furan-2-carboxylate
PubChem CID126398465
Molecular FormulaC25H19N3O4
Molecular Weight425.44 g/mol
Exact Mass425.14
IUPAC Namemethyl 5-[[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2cc(/C=C(/C#N)C(=O)Nc3ccccc3)c3ccccc32)o1
InChIInChI=1S/C25H19N3O4/c1-31-25(30)23-12-11-20(32-23)16-28-15-18(21-9-5-6-10-22(21)28)13-17(14-26)24(29)27-19-7-3-2-4-8-19/h2-13,15H,16H2,1H3,(H,27,29)/b17-13-
InChIKeyTULWOQUOODDRPN-LGMDPLHJSA-N
XLogP4.61
TPSA97.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 54.61
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 5-[[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]methyl]furan-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 6126968
methyl 2-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 1130789
(Z)-2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide
CID 92902071
(E)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide
CID 1352689
methyl 5-[[3-[(Z)-(phenylhydrazinylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126396680
methyl 5-[[3-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126396938
2-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 7328638
(E)-3-[1-(2-amino-2-oxoethyl)indol-3-yl]-2-cyano-N-phenylprop-2-enamide
CID 839222
(Z)-2-cyano-N-(3-methoxyphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 15991170
methyl 3-[[3-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]indol-1-yl]methyl]benzoate
CID 3944547
methyl 5-[[3-[(E)-2-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126396148
3-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 4604685

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]methyl]furan-2-carboxylate (CID 126398465) is methyl 5-[[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(Cn2cc(/C=C(/C#N)C(=O)Nc3ccccc3)c3ccccc32)o1.
What is the InChIKey of methyl 5-[[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]methyl]furan-2-carboxylate?
The InChIKey is TULWOQUOODDRPN-LGMDPLHJSA-N. The full InChI is InChI=1S/C25H19N3O4/c1-31-25(30)23-12-11-20(32-23)16-28-15-18(21-9-5-6-10-22(21)28)13-17(14-26)24(29)27-19-7-3-2-4-8-19/h2-13,15H,16H2,1H3,(H,27,29)/b17-13-.
What are the key properties of methyl 5-[[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]methyl]furan-2-carboxylate has a molecular weight of 425.44 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126398465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).