7-amino-4-bromo-2-[2-(3,4,5-trimethoxybenzoyl)prop-2-enyl]-3H-isoindol-1-one;ethane

C25H33BrN2O5 — CID 162528764

IUPAC7-amino-4-bromo-2-[2-(3,4,5-trimethoxybenzoyl)prop-2-enyl]-3H-isoindol-1-one;ethane
SMILESC=C(CN1Cc2c(Br)ccc(N)c2C1=O)C(=O)c1cc(OC)c(OC)c(OC)c1.CC.CC
InChIInChI=1S/C21H21BrN2O5.2C2H6/c1-11(9-24-10-13-14(22)5-6-15(23)18(13)21(24)26)19(25)12-7-16(27-2)20(29-4)17(8-12)28-3;2*1-2/h5-8H,1,9-10,23H2,2-4H3;2*1-2H3
InChIKeyGROLQGYOROKRCV-UHFFFAOYSA-N
MW521.45 g/mol
LogP5.50
Rot. Bonds7

About 7-amino-4-bromo-2-[2-(3,4,5-trimethoxybenzoyl)prop-2-enyl]-3H-isoindol-1-one;ethane

7-amino-4-bromo-2-[2-(3,4,5-trimethoxybenzoyl)prop-2-enyl]-3H-isoindol-1-one;ethane (PubChem CID 162528764) has the molecular formula C25H33BrN2O5 and a molecular weight of 521.45 g/mol. Its IUPAC name is 7-amino-4-bromo-2-[2-(3,4,5-trimethoxybenzoyl)prop-2-enyl]-3H-isoindol-1-one;ethane.

Molecular Properties

Compound Name7-amino-4-bromo-2-[2-(3,4,5-trimethoxybenzoyl)prop-2-enyl]-3H-isoindol-1-one;ethane
PubChem CID162528764
Molecular FormulaC25H33BrN2O5
Molecular Weight521.45 g/mol
Exact Mass520.16
IUPAC Name7-amino-4-bromo-2-[2-(3,4,5-trimethoxybenzoyl)prop-2-enyl]-3H-isoindol-1-one;ethane
SMILESC=C(CN1Cc2c(Br)ccc(N)c2C1=O)C(=O)c1cc(OC)c(OC)c(OC)c1.CC.CC
InChIInChI=1S/C21H21BrN2O5.2C2H6/c1-11(9-24-10-13-14(22)5-6-15(23)18(13)21(24)26)19(25)12-7-16(27-2)20(29-4)17(8-12)28-3;2*1-2/h5-8H,1,9-10,23H2,2-4H3;2*1-2H3
InChIKeyGROLQGYOROKRCV-UHFFFAOYSA-N
XLogP5.50
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.45
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 164617081
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CID 1020389
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CID 46278261
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CID 98279497
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CID 98279500
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CID 2248670
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Frequently Asked Questions

What is the IUPAC name of 7-amino-4-bromo-2-[2-(3,4,5-trimethoxybenzoyl)prop-2-enyl]-3H-isoindol-1-one;ethane?
The IUPAC name of 7-amino-4-bromo-2-[2-(3,4,5-trimethoxybenzoyl)prop-2-enyl]-3H-isoindol-1-one;ethane (CID 162528764) is 7-amino-4-bromo-2-[2-(3,4,5-trimethoxybenzoyl)prop-2-enyl]-3H-isoindol-1-one;ethane.
What is the SMILES notation for 7-amino-4-bromo-2-[2-(3,4,5-trimethoxybenzoyl)prop-2-enyl]-3H-isoindol-1-one;ethane?
The canonical SMILES for 7-amino-4-bromo-2-[2-(3,4,5-trimethoxybenzoyl)prop-2-enyl]-3H-isoindol-1-one;ethane is C=C(CN1Cc2c(Br)ccc(N)c2C1=O)C(=O)c1cc(OC)c(OC)c(OC)c1.CC.CC.
What is the InChIKey of 7-amino-4-bromo-2-[2-(3,4,5-trimethoxybenzoyl)prop-2-enyl]-3H-isoindol-1-one;ethane?
The InChIKey is GROLQGYOROKRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O5.2C2H6/c1-11(9-24-10-13-14(22)5-6-15(23)18(13)21(24)26)19(25)12-7-16(27-2)20(29-4)17(8-12)28-3;2*1-2/h5-8H,1,9-10,23H2,2-4H3;2*1-2H3.
What are the key properties of 7-amino-4-bromo-2-[2-(3,4,5-trimethoxybenzoyl)prop-2-enyl]-3H-isoindol-1-one;ethane?
7-amino-4-bromo-2-[2-(3,4,5-trimethoxybenzoyl)prop-2-enyl]-3H-isoindol-1-one;ethane has a molecular weight of 521.45 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-bromo-2-[2-(3,4,5-trimethoxybenzoyl)prop-2-enyl]-3H-isoindol-1-one;ethane is sourced from PubChem (CID 162528764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).