(E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-(1-prop-2-enylindol-3-yl)prop-2-enamide

C22H17N3O3 — CID 17370849

IUPAC(E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-(1-prop-2-enylindol-3-yl)prop-2-enamide
SMILESC=CCn1cc(/C=C(\C#N)C(=O)Nc2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C22H17N3O3/c1-2-9-25-13-16(18-5-3-4-6-19(18)25)10-15(12-23)22(26)24-17-7-8-20-21(11-17)28-14-27-20/h2-8,10-11,13H,1,9,14H2,(H,24,26)/b15-10+
InChIKeyYIHFOZNIJMOWPG-XNTDXEJSSA-N
MW371.40 g/mol
LogP4.10
Rot. Bonds5

About (E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-(1-prop-2-enylindol-3-yl)prop-2-enamide

(E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-(1-prop-2-enylindol-3-yl)prop-2-enamide (PubChem CID 17370849) has the molecular formula C22H17N3O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is (E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-(1-prop-2-enylindol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-(1-prop-2-enylindol-3-yl)prop-2-enamide
PubChem CID17370849
Molecular FormulaC22H17N3O3
Molecular Weight371.40 g/mol
Exact Mass371.13
IUPAC Name(E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-(1-prop-2-enylindol-3-yl)prop-2-enamide
SMILESC=CCn1cc(/C=C(\C#N)C(=O)Nc2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C22H17N3O3/c1-2-9-25-13-16(18-5-3-4-6-19(18)25)10-15(12-23)22(26)24-17-7-8-20-21(11-17)28-14-27-20/h2-8,10-11,13H,1,9,14H2,(H,24,26)/b15-10+
InChIKeyYIHFOZNIJMOWPG-XNTDXEJSSA-N
XLogP4.10
TPSA76.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(1-prop-2-enylindol-3-yl)prop-2-enamide
CID 126379612
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enamide
CID 124646319
(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[(4-cyanophenyl)methyl]indol-3-yl]prop-2-enamide
CID 126207400
(E)-2-benzoyl-3-(1-prop-2-enylindol-3-yl)prop-2-enenitrile
CID 6296082
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]-2-cyanoprop-2-enamide
CID 17371842
2-[3-[(E)-3-(3-bromo-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 11546633
2-[3-[3-(3-bromo-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273866
(E)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 21212305
2-[3-[3-(4-tert-butylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273878
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
(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]prop-2-enamide
CID 17381836

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-(1-prop-2-enylindol-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-(1-prop-2-enylindol-3-yl)prop-2-enamide (CID 17370849) is (E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-(1-prop-2-enylindol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-(1-prop-2-enylindol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-(1-prop-2-enylindol-3-yl)prop-2-enamide is C=CCn1cc(/C=C(\C#N)C(=O)Nc2ccc3c(c2)OCO3)c2ccccc21.
What is the InChIKey of (E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-(1-prop-2-enylindol-3-yl)prop-2-enamide?
The InChIKey is YIHFOZNIJMOWPG-XNTDXEJSSA-N. The full InChI is InChI=1S/C22H17N3O3/c1-2-9-25-13-16(18-5-3-4-6-19(18)25)10-15(12-23)22(26)24-17-7-8-20-21(11-17)28-14-27-20/h2-8,10-11,13H,1,9,14H2,(H,24,26)/b15-10+.
What are the key properties of (E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-(1-prop-2-enylindol-3-yl)prop-2-enamide?
(E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-(1-prop-2-enylindol-3-yl)prop-2-enamide has a molecular weight of 371.40 g/mol, XLogP of 4.10, 5 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-yl)-2-cyano-3-(1-prop-2-enylindol-3-yl)prop-2-enamide is sourced from PubChem (CID 17370849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).