methyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-5-yl]prop-2-enoate

C20H19NO4 — CID 73212595

IUPACmethyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)CC(=O)N2Cc1ccc(OC)cc1
InChIInChI=1S/C20H19NO4/c1-24-17-7-3-15(4-8-17)13-21-18-9-5-14(6-10-20(23)25-2)11-16(18)12-19(21)22/h3-11H,12-13H2,1-2H3/b10-6+
InChIKeyRXEQXXCQFBOGAL-UXBLZVDNSA-N
MW337.38 g/mol
LogP2.97
Rot. Bonds5

About methyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-5-yl]prop-2-enoate

methyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-5-yl]prop-2-enoate (PubChem CID 73212595) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is methyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-5-yl]prop-2-enoate
PubChem CID73212595
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Namemethyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)CC(=O)N2Cc1ccc(OC)cc1
InChIInChI=1S/C20H19NO4/c1-24-17-7-3-15(4-8-17)13-21-18-9-5-14(6-10-20(23)25-2)11-16(18)12-19(21)22/h3-11H,12-13H2,1-2H3/b10-6+
InChIKeyRXEQXXCQFBOGAL-UXBLZVDNSA-N
XLogP2.97
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-5-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-5-yl]prop-2-enoate (CID 73212595) is methyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-5-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-5-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-5-yl]prop-2-enoate is COC(=O)/C=C/c1ccc2c(c1)CC(=O)N2Cc1ccc(OC)cc1.
What is the InChIKey of methyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-5-yl]prop-2-enoate?
The InChIKey is RXEQXXCQFBOGAL-UXBLZVDNSA-N. The full InChI is InChI=1S/C20H19NO4/c1-24-17-7-3-15(4-8-17)13-21-18-9-5-14(6-10-20(23)25-2)11-16(18)12-19(21)22/h3-11H,12-13H2,1-2H3/b10-6+.
What are the key properties of methyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-5-yl]prop-2-enoate?
methyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-5-yl]prop-2-enoate has a molecular weight of 337.38 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-5-yl]prop-2-enoate is sourced from PubChem (CID 73212595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).