(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[(4-cyanophenyl)methyl]indol-3-yl]prop-2-enamide

C28H20N4O3 — CID 126207400

IUPAC(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[(4-cyanophenyl)methyl]indol-3-yl]prop-2-enamide
SMILESN#C/C(=C\c1cn(Cc2ccc(C#N)cc2)c2ccccc12)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C28H20N4O3/c29-13-19-5-7-20(8-6-19)16-32-17-23(24-3-1-2-4-25(24)32)12-22(14-30)28(33)31-15-21-9-10-26-27(11-21)35-18-34-26/h1-12,17H,15-16,18H2,(H,31,33)/b22-12+
InChIKeyODBMZGUEMKFXDO-WSDLNYQXSA-N
MW460.49 g/mol
LogP4.51
Rot. Bonds6

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

(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[(4-cyanophenyl)methyl]indol-3-yl]prop-2-enamide (PubChem CID 126207400) has the molecular formula C28H20N4O3 and a molecular weight of 460.49 g/mol. Its IUPAC name is (E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[(4-cyanophenyl)methyl]indol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[(4-cyanophenyl)methyl]indol-3-yl]prop-2-enamide
PubChem CID126207400
Molecular FormulaC28H20N4O3
Molecular Weight460.49 g/mol
Exact Mass460.15
IUPAC Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[(4-cyanophenyl)methyl]indol-3-yl]prop-2-enamide
SMILESN#C/C(=C\c1cn(Cc2ccc(C#N)cc2)c2ccccc12)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C28H20N4O3/c29-13-19-5-7-20(8-6-19)16-32-17-23(24-3-1-2-4-25(24)32)12-22(14-30)28(33)31-15-21-9-10-26-27(11-21)35-18-34-26/h1-12,17H,15-16,18H2,(H,31,33)/b22-12+
InChIKeyODBMZGUEMKFXDO-WSDLNYQXSA-N
XLogP4.51
TPSA100.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.51
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 (E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[(4-cyanophenyl)methyl]indol-3-yl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enamide
CID 124646319
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]-2-cyanoprop-2-enamide
CID 17371842
(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]prop-2-enamide
CID 17381836
(Z)-2-cyano-3-[1-[(4-cyanophenyl)methyl]indol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 1073628
N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]prop-2-enamide
CID 3148377
(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]prop-2-enamide
CID 126210710
(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]prop-2-enamide
CID 126199006
(E)-N-benzyl-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 6531095
(E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-(1-prop-2-enylindol-3-yl)prop-2-enamide
CID 17370849
2-[3-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 5446034
(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 17371848
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 17280259

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[(4-cyanophenyl)methyl]indol-3-yl]prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[(4-cyanophenyl)methyl]indol-3-yl]prop-2-enamide (CID 126207400) is (E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[(4-cyanophenyl)methyl]indol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[(4-cyanophenyl)methyl]indol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[(4-cyanophenyl)methyl]indol-3-yl]prop-2-enamide is N#C/C(=C\c1cn(Cc2ccc(C#N)cc2)c2ccccc12)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[(4-cyanophenyl)methyl]indol-3-yl]prop-2-enamide?
The InChIKey is ODBMZGUEMKFXDO-WSDLNYQXSA-N. The full InChI is InChI=1S/C28H20N4O3/c29-13-19-5-7-20(8-6-19)16-32-17-23(24-3-1-2-4-25(24)32)12-22(14-30)28(33)31-15-21-9-10-26-27(11-21)35-18-34-26/h1-12,17H,15-16,18H2,(H,31,33)/b22-12+.
What are the key properties of (E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[(4-cyanophenyl)methyl]indol-3-yl]prop-2-enamide?
(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[(4-cyanophenyl)methyl]indol-3-yl]prop-2-enamide has a molecular weight of 460.49 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[(4-cyanophenyl)methyl]indol-3-yl]prop-2-enamide is sourced from PubChem (CID 126207400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).