5-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enoyl]-1,3-dihydroindol-2-one

C20H17NO4 — CID 51087222

IUPAC5-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enoyl]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(C(=O)/C=C/c3cccc4c3OCCCO4)ccc2N1
InChIInChI=1S/C20H17NO4/c22-17(14-5-7-16-15(11-14)12-19(23)21-16)8-6-13-3-1-4-18-20(13)25-10-2-9-24-18/h1,3-8,11H,2,9-10,12H2,(H,21,23)/b8-6+
InChIKeyCCNMMUJCMAVZAA-SOFGYWHQSA-N
MW335.36 g/mol
LogP3.24
Rot. Bonds3

About 5-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enoyl]-1,3-dihydroindol-2-one

5-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enoyl]-1,3-dihydroindol-2-one (PubChem CID 51087222) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is 5-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enoyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enoyl]-1,3-dihydroindol-2-one
PubChem CID51087222
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name5-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enoyl]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(C(=O)/C=C/c3cccc4c3OCCCO4)ccc2N1
InChIInChI=1S/C20H17NO4/c22-17(14-5-7-16-15(11-14)12-19(23)21-16)8-6-13-3-1-4-18-20(13)25-10-2-9-24-18/h1,3-8,11H,2,9-10,12H2,(H,21,23)/b8-6+
InChIKeyCCNMMUJCMAVZAA-SOFGYWHQSA-N
XLogP3.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 87017872
(Z)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enamide
CID 170876951
(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-(4,5-dimethoxy-2-methylphenyl)prop-2-en-1-one
CID 86902830
5-(2,3-dihydro-1-benzofuran-5-carbonyl)-1,3-dihydroindol-2-one
CID 62198656
3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 103598024
6-[(E)-3-naphthalen-1-ylprop-2-enoyl]-4H-1,4-benzoxazin-3-one
CID 7638104
5-(2,2-dimethylpropanoyl)-1,3-dihydroindol-2-one
CID 43160600
5-(oxolane-2-carbonyl)-1,3-dihydroindol-2-one
CID 43160614
(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-(2-hydroxyphenyl)prop-2-en-1-one
CID 170838343
5-(oxazinane-2-carbonyl)-1,3-dihydroindol-2-one
CID 102711392
5-(oxirane-2-carbonyl)-1,3-dihydroindol-2-one
CID 116826431
5-(cyclopentanecarbonyl)-1,3-dihydroindol-2-one
CID 43160619

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enoyl]-1,3-dihydroindol-2-one?
The IUPAC name of 5-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enoyl]-1,3-dihydroindol-2-one (CID 51087222) is 5-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enoyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enoyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enoyl]-1,3-dihydroindol-2-one is O=C1Cc2cc(C(=O)/C=C/c3cccc4c3OCCCO4)ccc2N1.
What is the InChIKey of 5-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enoyl]-1,3-dihydroindol-2-one?
The InChIKey is CCNMMUJCMAVZAA-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H17NO4/c22-17(14-5-7-16-15(11-14)12-19(23)21-16)8-6-13-3-1-4-18-20(13)25-10-2-9-24-18/h1,3-8,11H,2,9-10,12H2,(H,21,23)/b8-6+.
What are the key properties of 5-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enoyl]-1,3-dihydroindol-2-one?
5-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enoyl]-1,3-dihydroindol-2-one has a molecular weight of 335.36 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enoyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 51087222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).