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

C28H23N3O4 — CID 17381836

IUPAC(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]prop-2-enamide
SMILESCOc1cccc(Cn2cc(/C=C(\C#N)C(=O)NCc3ccc4c(c3)OCO4)c3ccccc32)c1
InChIInChI=1S/C28H23N3O4/c1-33-23-6-4-5-20(11-23)16-31-17-22(24-7-2-3-8-25(24)31)13-21(14-29)28(32)30-15-19-9-10-26-27(12-19)35-18-34-26/h2-13,17H,15-16,18H2,1H3,(H,30,32)/b21-13+
InChIKeyUHICMRDZULFHJT-FYJGNVAPSA-N
MW465.51 g/mol
LogP4.65
Rot. Bonds7

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

(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]prop-2-enamide (PubChem CID 17381836) has the molecular formula C28H23N3O4 and a molecular weight of 465.51 g/mol. Its IUPAC name is (E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]prop-2-enamide
PubChem CID17381836
Molecular FormulaC28H23N3O4
Molecular Weight465.51 g/mol
Exact Mass465.17
IUPAC Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]prop-2-enamide
SMILESCOc1cccc(Cn2cc(/C=C(\C#N)C(=O)NCc3ccc4c(c3)OCO4)c3ccccc32)c1
InChIInChI=1S/C28H23N3O4/c1-33-23-6-4-5-20(11-23)16-31-17-22(24-7-2-3-8-25(24)31)13-21(14-29)28(32)30-15-19-9-10-26-27(12-19)35-18-34-26/h2-13,17H,15-16,18H2,1H3,(H,30,32)/b21-13+
InChIKeyUHICMRDZULFHJT-FYJGNVAPSA-N
XLogP4.65
TPSA85.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.65
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'}

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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-[(4-cyanophenyl)methyl]indol-3-yl]prop-2-enamide
CID 126207400
(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
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-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]prop-2-enamide
CID 126199006
(Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 124646993
(Z)-2-cyano-N-(3-methoxyphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 15991170
(E)-N-benzyl-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 6531095
methyl 3-[[3-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]indol-1-yl]methyl]benzoate
CID 3944547
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108841413
(E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-(1-prop-2-enylindol-3-yl)prop-2-enamide
CID 17370849

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]prop-2-enamide (CID 17381836) is (E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]prop-2-enamide is COc1cccc(Cn2cc(/C=C(\C#N)C(=O)NCc3ccc4c(c3)OCO4)c3ccccc32)c1.
What is the InChIKey of (E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]prop-2-enamide?
The InChIKey is UHICMRDZULFHJT-FYJGNVAPSA-N. The full InChI is InChI=1S/C28H23N3O4/c1-33-23-6-4-5-20(11-23)16-31-17-22(24-7-2-3-8-25(24)31)13-21(14-29)28(32)30-15-19-9-10-26-27(12-19)35-18-34-26/h2-13,17H,15-16,18H2,1H3,(H,30,32)/b21-13+.
What are the key properties of (E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]prop-2-enamide?
(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]prop-2-enamide has a molecular weight of 465.51 g/mol, XLogP of 4.65, 7 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-[(3-methoxyphenyl)methyl]indol-3-yl]prop-2-enamide is sourced from PubChem (CID 17381836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).