(E)-N-[2-[(2-hydroxy-1-prop-2-enylindol-3-yl)diazenyl]-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide

C23H22N4O4 — CID 135437899

IUPAC(E)-N-[2-[(2-hydroxy-1-prop-2-enylindol-3-yl)diazenyl]-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESC=CCn1c(O)c(/N=N/C(=O)CNC(=O)/C=C/c2ccccc2OC)c2ccccc21
InChIInChI=1S/C23H22N4O4/c1-3-14-27-18-10-6-5-9-17(18)22(23(27)30)26-25-21(29)15-24-20(28)13-12-16-8-4-7-11-19(16)31-2/h3-13,30H,1,14-15H2,2H3,(H,24,28)/b13-12+,26-25+
InChIKeyXZXFSFAIERTQLJ-ZTOQKUAFSA-N
MW418.45 g/mol
LogP3.98
Rot. Bonds8

About (E)-N-[2-[(2-hydroxy-1-prop-2-enylindol-3-yl)diazenyl]-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide

(E)-N-[2-[(2-hydroxy-1-prop-2-enylindol-3-yl)diazenyl]-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide (PubChem CID 135437899) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is (E)-N-[2-[(2-hydroxy-1-prop-2-enylindol-3-yl)diazenyl]-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[(2-hydroxy-1-prop-2-enylindol-3-yl)diazenyl]-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide
PubChem CID135437899
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name(E)-N-[2-[(2-hydroxy-1-prop-2-enylindol-3-yl)diazenyl]-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESC=CCn1c(O)c(/N=N/C(=O)CNC(=O)/C=C/c2ccccc2OC)c2ccccc21
InChIInChI=1S/C23H22N4O4/c1-3-14-27-18-10-6-5-9-17(18)22(23(27)30)26-25-21(29)15-24-20(28)13-12-16-8-4-7-11-19(16)31-2/h3-13,30H,1,14-15H2,2H3,(H,24,28)/b13-12+,26-25+
InChIKeyXZXFSFAIERTQLJ-ZTOQKUAFSA-N
XLogP3.98
TPSA105.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_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

N-[2-[(2-hydroxy-1-methylindol-3-yl)diazenyl]-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3712818
(E)-N-[2-[[1-(2-cyanoethyl)-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 2027081
N-[2-[(2-hydroxy-1-prop-2-enylindol-3-yl)diazenyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 1393033
methyl 2-[2-hydroxy-3-[[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetyl]diazenyl]indol-1-yl]acetate
CID 135648157
N-(1-ethyl-2-hydroxyindol-3-yl)imino-2-(2-methoxyanilino)acetamide
CID 3605087
(E)-N-[2-[[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 135526905
N-[2-[(2-hydroxy-1-methylindol-3-yl)diazenyl]-2-oxoethyl]-3-phenylprop-2-enamide
CID 3729136
1-N,4-N-bis[(2-hydroxy-1-prop-2-enylindol-3-yl)imino]benzene-1,4-dicarboxamide
CID 1048805
N-[2-[(2-hydroxy-1-propylindol-3-yl)diazenyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 1390932
1-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-propylthiourea
CID 135597210
N-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-2-methoxybenzamide
CID 3838803
2-[3-(2-methoxyphenyl)prop-2-enoylamino]acetyl chloride
CID 57046657

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[(2-hydroxy-1-prop-2-enylindol-3-yl)diazenyl]-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-[(2-hydroxy-1-prop-2-enylindol-3-yl)diazenyl]-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide (CID 135437899) is (E)-N-[2-[(2-hydroxy-1-prop-2-enylindol-3-yl)diazenyl]-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[(2-hydroxy-1-prop-2-enylindol-3-yl)diazenyl]-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-[(2-hydroxy-1-prop-2-enylindol-3-yl)diazenyl]-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide is C=CCn1c(O)c(/N=N/C(=O)CNC(=O)/C=C/c2ccccc2OC)c2ccccc21.
What is the InChIKey of (E)-N-[2-[(2-hydroxy-1-prop-2-enylindol-3-yl)diazenyl]-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is XZXFSFAIERTQLJ-ZTOQKUAFSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-3-14-27-18-10-6-5-9-17(18)22(23(27)30)26-25-21(29)15-24-20(28)13-12-16-8-4-7-11-19(16)31-2/h3-13,30H,1,14-15H2,2H3,(H,24,28)/b13-12+,26-25+.
What are the key properties of (E)-N-[2-[(2-hydroxy-1-prop-2-enylindol-3-yl)diazenyl]-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide?
(E)-N-[2-[(2-hydroxy-1-prop-2-enylindol-3-yl)diazenyl]-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 418.45 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[(2-hydroxy-1-prop-2-enylindol-3-yl)diazenyl]-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 135437899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).