(E)-N-[2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C22H24N2O5 — CID 90677056

IUPAC(E)-N-[2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCCC2C(=O)Nc3ccccc32)cc(OC)c1OC
InChIInChI=1S/C22H24N2O5/c1-27-18-12-14(13-19(28-2)21(18)29-3)8-9-20(25)23-11-10-16-15-6-4-5-7-17(15)24-22(16)26/h4-9,12-13,16H,10-11H2,1-3H3,(H,23,25)(H,24,26)/b9-8+
InChIKeyDKTLFKOUSHNMSS-CMDGGOBGSA-N
MW396.44 g/mol
LogP2.97
Rot. Bonds8

About (E)-N-[2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-[2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 90677056) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is (E)-N-[2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID90677056
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name(E)-N-[2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCCC2C(=O)Nc3ccccc32)cc(OC)c1OC
InChIInChI=1S/C22H24N2O5/c1-27-18-12-14(13-19(28-2)21(18)29-3)8-9-20(25)23-11-10-16-15-6-4-5-7-17(15)24-22(16)26/h4-9,12-13,16H,10-11H2,1-3H3,(H,23,25)(H,24,26)/b9-8+
InChIKeyDKTLFKOUSHNMSS-CMDGGOBGSA-N
XLogP2.97
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.97
H-Bond Donors ≤ 52
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 (E)-N-[2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 90677056) is (E)-N-[2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)NCCC2C(=O)Nc3ccccc32)cc(OC)c1OC.
What is the InChIKey of (E)-N-[2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is DKTLFKOUSHNMSS-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-27-18-12-14(13-19(28-2)21(18)29-3)8-9-20(25)23-11-10-16-15-6-4-5-7-17(15)24-22(16)26/h4-9,12-13,16H,10-11H2,1-3H3,(H,23,25)(H,24,26)/b9-8+.
What are the key properties of (E)-N-[2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-[2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 396.44 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 90677056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).