methyl 2-[2-hydroxy-3-[[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetyl]diazenyl]indol-1-yl]acetate

C23H22N4O6 — CID 135648157

IUPACmethyl 2-[2-hydroxy-3-[[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetyl]diazenyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1c(O)c(/N=N/C(=O)CNC(=O)/C=C/c2ccc(OC)cc2)c2ccccc21
InChIInChI=1S/C23H22N4O6/c1-32-16-10-7-15(8-11-16)9-12-19(28)24-13-20(29)25-26-22-17-5-3-4-6-18(17)27(23(22)31)14-21(30)33-2/h3-12,31H,13-14H2,1-2H3,(H,24,28)/b12-9+,26-25+
InChIKeyIHKNCGZJOYYNOE-ONNLIRQZSA-N
MW450.45 g/mol
LogP2.97
Rot. Bonds8

About methyl 2-[2-hydroxy-3-[[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetyl]diazenyl]indol-1-yl]acetate

methyl 2-[2-hydroxy-3-[[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetyl]diazenyl]indol-1-yl]acetate (PubChem CID 135648157) has the molecular formula C23H22N4O6 and a molecular weight of 450.45 g/mol. Its IUPAC name is methyl 2-[2-hydroxy-3-[[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetyl]diazenyl]indol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-hydroxy-3-[[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetyl]diazenyl]indol-1-yl]acetate
PubChem CID135648157
Molecular FormulaC23H22N4O6
Molecular Weight450.45 g/mol
Exact Mass450.15
IUPAC Namemethyl 2-[2-hydroxy-3-[[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetyl]diazenyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1c(O)c(/N=N/C(=O)CNC(=O)/C=C/c2ccc(OC)cc2)c2ccccc21
InChIInChI=1S/C23H22N4O6/c1-32-16-10-7-15(8-11-16)9-12-19(28)24-13-20(29)25-26-22-17-5-3-4-6-18(17)27(23(22)31)14-21(30)33-2/h3-12,31H,13-14H2,1-2H3,(H,24,28)/b12-9+,26-25+
InChIKeyIHKNCGZJOYYNOE-ONNLIRQZSA-N
XLogP2.97
TPSA131.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[2-[[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 135526905
N-[2-[[1-[(3,4-dichlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 3544064
methyl 2-[2-hydroxy-3-[(4-methoxybenzoyl)diazenyl]indol-1-yl]acetate
CID 1270570
methyl 2-[3-[[2-[(4-ethoxybenzoyl)amino]acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate
CID 1417278
N-[2-[(2-hydroxy-1-methylindol-3-yl)diazenyl]-2-oxoethyl]-3-phenylprop-2-enamide
CID 3729136
methyl 2-[2-hydroxy-3-(methoxycarbonyldiazenyl)indol-1-yl]acetate
CID 932258
(E)-N-[2-[(2-hydroxy-1-prop-2-enylindol-3-yl)diazenyl]-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 135437899
(E)-N-[2-[[1-(2-cyanoethyl)-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 2027081
methyl 2-[2-hydroxy-3-[[2-(pyridine-3-carbonylamino)acetyl]diazenyl]indol-1-yl]acetate
CID 4203470
ethyl 2-[2-hydroxy-3-[(4-methoxybenzoyl)diazenyl]indol-1-yl]acetate
CID 135784384
N-[2-[(2-hydroxy-1-methylindol-3-yl)diazenyl]-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3712818
methyl 2-[2-hydroxy-3-[[2-(4-propylphenoxy)acetyl]diazenyl]indol-1-yl]acetate
CID 135604049

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-hydroxy-3-[[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetyl]diazenyl]indol-1-yl]acetate?
The IUPAC name of methyl 2-[2-hydroxy-3-[[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetyl]diazenyl]indol-1-yl]acetate (CID 135648157) is methyl 2-[2-hydroxy-3-[[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetyl]diazenyl]indol-1-yl]acetate.
What is the SMILES notation for methyl 2-[2-hydroxy-3-[[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetyl]diazenyl]indol-1-yl]acetate?
The canonical SMILES for methyl 2-[2-hydroxy-3-[[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetyl]diazenyl]indol-1-yl]acetate is COC(=O)Cn1c(O)c(/N=N/C(=O)CNC(=O)/C=C/c2ccc(OC)cc2)c2ccccc21.
What is the InChIKey of methyl 2-[2-hydroxy-3-[[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetyl]diazenyl]indol-1-yl]acetate?
The InChIKey is IHKNCGZJOYYNOE-ONNLIRQZSA-N. The full InChI is InChI=1S/C23H22N4O6/c1-32-16-10-7-15(8-11-16)9-12-19(28)24-13-20(29)25-26-22-17-5-3-4-6-18(17)27(23(22)31)14-21(30)33-2/h3-12,31H,13-14H2,1-2H3,(H,24,28)/b12-9+,26-25+.
What are the key properties of methyl 2-[2-hydroxy-3-[[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetyl]diazenyl]indol-1-yl]acetate?
methyl 2-[2-hydroxy-3-[[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetyl]diazenyl]indol-1-yl]acetate has a molecular weight of 450.45 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-hydroxy-3-[[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetyl]diazenyl]indol-1-yl]acetate is sourced from PubChem (CID 135648157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).