3-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide

C22H19BrN4O5 — CID 177188016

IUPAC3-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide
SMILESO=C1CCC(N2Cc3cc(NC(=O)c4[nH]c5c(c4Br)C(=O)CCC5)ccc3C2=O)C(=O)N1
InChIInChI=1S/C22H19BrN4O5/c23-18-17-13(2-1-3-15(17)28)25-19(18)21(31)24-11-4-5-12-10(8-11)9-27(22(12)32)14-6-7-16(29)26-20(14)30/h4-5,8,14,25H,1-3,6-7,9H2,(H,24,31)(H,26,29,30)
InChIKeyJYJYMQWPUQEHEX-UHFFFAOYSA-N
MW499.32 g/mol
LogP2.31
Rot. Bonds3

About 3-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide

3-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide (PubChem CID 177188016) has the molecular formula C22H19BrN4O5 and a molecular weight of 499.32 g/mol. Its IUPAC name is 3-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide
PubChem CID177188016
Molecular FormulaC22H19BrN4O5
Molecular Weight499.32 g/mol
Exact Mass498.05
IUPAC Name3-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide
SMILESO=C1CCC(N2Cc3cc(NC(=O)c4[nH]c5c(c4Br)C(=O)CCC5)ccc3C2=O)C(=O)N1
InChIInChI=1S/C22H19BrN4O5/c23-18-17-13(2-1-3-15(17)28)25-19(18)21(31)24-11-4-5-12-10(8-11)9-27(22(12)32)14-6-7-16(29)26-20(14)30/h4-5,8,14,25H,1-3,6-7,9H2,(H,24,31)(H,26,29,30)
InChIKeyJYJYMQWPUQEHEX-UHFFFAOYSA-N
XLogP2.31
TPSA128.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.32
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4,5-dimethyl-1H-pyrrole-2-carboxamide
CID 177188047
4-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-ethoxy-1H-pyrazole-5-carboxamide
CID 177188039
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,2-dimethylpropanamide
CID 176614145
3-cyano-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1H-pyrrole-2-carboxamide
CID 177187855
6-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-ethyl-1H-indole-2-carboxamide
CID 177188070
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,5,7-trimethyl-1H-indole-2-carboxamide
CID 177188184
5-acetamido-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-ethyl-1H-indole-2-carboxamide
CID 177188021
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-7-hydroxy-1H-indole-2-carboxamide
CID 177187886
4-acetyl-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-5-methyl-3-propyl-1H-pyrrole-2-carboxamide
CID 177188105
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-6-azaspiro[3.5]nonane-6-carboxamide
CID 176766722
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-(1H-indol-2-yl)acetamide
CID 177188173
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-7-fluoro-3,4-dihydro-2H-quinoline-1-carboxamide
CID 176766826

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide?
The IUPAC name of 3-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide (CID 177188016) is 3-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide.
What is the SMILES notation for 3-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide?
The canonical SMILES for 3-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide is O=C1CCC(N2Cc3cc(NC(=O)c4[nH]c5c(c4Br)C(=O)CCC5)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide?
The InChIKey is JYJYMQWPUQEHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN4O5/c23-18-17-13(2-1-3-15(17)28)25-19(18)21(31)24-11-4-5-12-10(8-11)9-27(22(12)32)14-6-7-16(29)26-20(14)30/h4-5,8,14,25H,1-3,6-7,9H2,(H,24,31)(H,26,29,30).
What are the key properties of 3-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide?
3-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide has a molecular weight of 499.32 g/mol, XLogP of 2.31, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide is sourced from PubChem (CID 177188016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).