tert-butyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate

C23H23NO5 — CID 73212377

IUPACtert-butyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate
SMILESCOc1ccc(CN2C(=O)C(=O)c3cc(/C=C/C(=O)OC(C)(C)C)ccc32)cc1
InChIInChI=1S/C23H23NO5/c1-23(2,3)29-20(25)12-8-15-7-11-19-18(13-15)21(26)22(27)24(19)14-16-5-9-17(28-4)10-6-16/h5-13H,14H2,1-4H3/b12-8+
InChIKeyADPPKSKOGUFMGH-XYOKQWHBSA-N
MW393.44 g/mol
LogP3.78
Rot. Bonds5

About tert-butyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate

tert-butyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate (PubChem CID 73212377) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is tert-butyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate
PubChem CID73212377
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Nametert-butyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate
SMILESCOc1ccc(CN2C(=O)C(=O)c3cc(/C=C/C(=O)OC(C)(C)C)ccc32)cc1
InChIInChI=1S/C23H23NO5/c1-23(2,3)29-20(25)12-8-15-7-11-19-18(13-15)21(26)22(27)24(19)14-16-5-9-17(28-4)10-6-16/h5-13H,14H2,1-4H3/b12-8+
InChIKeyADPPKSKOGUFMGH-XYOKQWHBSA-N
XLogP3.78
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl (E)-3-[1-[(4-bromophenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate
CID 73212376
1-[(4-methoxyphenyl)methyl]-2,3-dioxoindole-5-sulfonic acid
CID 129219106
methyl (E)-3-[1-[(2-chlorophenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate
CID 90645764
1-[(4-bromophenyl)methyl]-5-(4-methoxyphenyl)indole-2,3-dione
CID 141372263
1-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]indole-2,3-dione
CID 141372246
1-(3,3-dimethyl-2-oxobutyl)-5-methoxyindole-2,3-dione
CID 62023855
1-[(3,5-dimethylphenyl)methyl]-5-(4-methoxyphenyl)indole-2,3-dione
CID 141372231
tert-butyl (E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoate
CID 101415549
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
1-[(4-methoxyphenyl)methyl]-5-morpholin-4-ylsulfonylindole-2,3-dione
CID 42624536
ethyl 2-(5-methoxy-2,3-dioxoindol-1-yl)acetate
CID 61354804
1-[(5-bromo-3-pyridinyl)methyl]-5-methoxyindole-2,3-dione
CID 104798464

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate (CID 73212377) is tert-butyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate is COc1ccc(CN2C(=O)C(=O)c3cc(/C=C/C(=O)OC(C)(C)C)ccc32)cc1.
What is the InChIKey of tert-butyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate?
The InChIKey is ADPPKSKOGUFMGH-XYOKQWHBSA-N. The full InChI is InChI=1S/C23H23NO5/c1-23(2,3)29-20(25)12-8-15-7-11-19-18(13-15)21(26)22(27)24(19)14-16-5-9-17(28-4)10-6-16/h5-13H,14H2,1-4H3/b12-8+.
What are the key properties of tert-butyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate?
tert-butyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate has a molecular weight of 393.44 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate is sourced from PubChem (CID 73212377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).