(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enamide

C27H21N3O3 — CID 124646319

IUPAC(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1cn(Cc2ccccc2)c2ccccc12)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C27H21N3O3/c28-14-21(27(31)29-15-20-10-11-25-26(12-20)33-18-32-25)13-22-17-30(16-19-6-2-1-3-7-19)24-9-5-4-8-23(22)24/h1-13,17H,15-16,18H2,(H,29,31)/b21-13+
InChIKeyCEYDQPGHDYZXPV-FYJGNVAPSA-N
MW435.48 g/mol
LogP4.64
Rot. Bonds6

About (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enamide

(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enamide (PubChem CID 124646319) has the molecular formula C27H21N3O3 and a molecular weight of 435.48 g/mol. Its IUPAC name is (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enamide
PubChem CID124646319
Molecular FormulaC27H21N3O3
Molecular Weight435.48 g/mol
Exact Mass435.16
IUPAC Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1cn(Cc2ccccc2)c2ccccc12)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C27H21N3O3/c28-14-21(27(31)29-15-20-10-11-25-26(12-20)33-18-32-25)13-22-17-30(16-19-6-2-1-3-7-19)24-9-5-4-8-23(22)24/h1-13,17H,15-16,18H2,(H,29,31)/b21-13+
InChIKeyCEYDQPGHDYZXPV-FYJGNVAPSA-N
XLogP4.64
TPSA76.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-2-cyano-3-[1-[(4-cyanophenyl)methyl]indol-3-yl]prop-2-enamide
CID 126207400
(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
(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-benzyl-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 6531095
(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
2-[3-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 5446034
(E)-N-benzyl-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enamide
CID 6031391
(E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-(1-prop-2-enylindol-3-yl)prop-2-enamide
CID 17370849
(Z)-2-cyano-3-[1-[(4-cyanophenyl)methyl]indol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 1073628
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 1181744

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enamide (CID 124646319) is (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enamide is N#C/C(=C\c1cn(Cc2ccccc2)c2ccccc12)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enamide?
The InChIKey is CEYDQPGHDYZXPV-FYJGNVAPSA-N. The full InChI is InChI=1S/C27H21N3O3/c28-14-21(27(31)29-15-20-10-11-25-26(12-20)33-18-32-25)13-22-17-30(16-19-6-2-1-3-7-19)24-9-5-4-8-23(22)24/h1-13,17H,15-16,18H2,(H,29,31)/b21-13+.
What are the key properties of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enamide?
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enamide has a molecular weight of 435.48 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 124646319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).