[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate

C22H23NO5 — CID 6213456

IUPAC[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)N2c3ccccc3CC2C)c(OC)c1
InChIInChI=1S/C22H23NO5/c1-15-12-17-6-4-5-7-19(17)23(15)21(24)14-28-22(25)11-9-16-8-10-18(26-2)13-20(16)27-3/h4-11,13,15H,12,14H2,1-3H3/b11-9+
InChIKeyXBYQMYYLVLJREW-PKNBQFBNSA-N
MW381.43 g/mol
LogP3.24
Rot. Bonds6

About [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate

[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 6213456) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
PubChem CID6213456
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)N2c3ccccc3CC2C)c(OC)c1
InChIInChI=1S/C22H23NO5/c1-15-12-17-6-4-5-7-19(17)23(15)21(24)14-28-22(25)11-9-16-8-10-18(26-2)13-20(16)27-3/h4-11,13,15H,12,14H2,1-3H3/b11-9+
InChIKeyXBYQMYYLVLJREW-PKNBQFBNSA-N
XLogP3.24
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate (CID 6213456) is [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCC(=O)N2c3ccccc3CC2C)c(OC)c1.
What is the InChIKey of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is XBYQMYYLVLJREW-PKNBQFBNSA-N. The full InChI is InChI=1S/C22H23NO5/c1-15-12-17-6-4-5-7-19(17)23(15)21(24)14-28-22(25)11-9-16-8-10-18(26-2)13-20(16)27-3/h4-11,13,15H,12,14H2,1-3H3/b11-9+.
What are the key properties of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 381.43 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 6213456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).