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

C20H19BrN4O4 — CID 177188047

IUPAC3-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(=O)Nc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c(Br)c1C
InChIInChI=1S/C20H19BrN4O4/c1-9-10(2)22-17(16(9)21)19(28)23-12-3-4-13-11(7-12)8-25(20(13)29)14-5-6-15(26)24-18(14)27/h3-4,7,14,22H,5-6,8H2,1-2H3,(H,23,28)(H,24,26,27)
InChIKeyWEZWQIDJTSAYDF-UHFFFAOYSA-N
MW459.30 g/mol
LogP2.41
Rot. Bonds3

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

3-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4,5-dimethyl-1H-pyrrole-2-carboxamide (PubChem CID 177188047) has the molecular formula C20H19BrN4O4 and a molecular weight of 459.30 g/mol. Its IUPAC name is 3-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4,5-dimethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4,5-dimethyl-1H-pyrrole-2-carboxamide
PubChem CID177188047
Molecular FormulaC20H19BrN4O4
Molecular Weight459.30 g/mol
Exact Mass458.06
IUPAC Name3-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(=O)Nc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c(Br)c1C
InChIInChI=1S/C20H19BrN4O4/c1-9-10(2)22-17(16(9)21)19(28)23-12-3-4-13-11(7-12)8-25(20(13)29)14-5-6-15(26)24-18(14)27/h3-4,7,14,22H,5-6,8H2,1-2H3,(H,23,28)(H,24,26,27)
InChIKeyWEZWQIDJTSAYDF-UHFFFAOYSA-N
XLogP2.41
TPSA111.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.30
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-oxo-1,5,6,7-tetrahydroindole-2-carboxamide
CID 177188016
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,5,7-trimethyl-1H-indole-2-carboxamide
CID 177188184
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
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
6-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-ethyl-1H-indole-2-carboxamide
CID 177188070
5-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-methyl-1H-indole-2-carboxamide
CID 177187982
5-acetamido-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-ethyl-1H-indole-2-carboxamide
CID 177188021
3-cyano-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1H-pyrrole-2-carboxamide
CID 177187855
4-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-7-methyl-1H-indole-2-carboxamide
CID 177188028
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-6-methoxynaphthalene-2-carboxamide
CID 166819388
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-7-hydroxy-1H-indole-2-carboxamide
CID 177187886

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4,5-dimethyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 3-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4,5-dimethyl-1H-pyrrole-2-carboxamide (CID 177188047) is 3-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4,5-dimethyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 3-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4,5-dimethyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 3-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4,5-dimethyl-1H-pyrrole-2-carboxamide is Cc1[nH]c(C(=O)Nc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c(Br)c1C.
What is the InChIKey of 3-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4,5-dimethyl-1H-pyrrole-2-carboxamide?
The InChIKey is WEZWQIDJTSAYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O4/c1-9-10(2)22-17(16(9)21)19(28)23-12-3-4-13-11(7-12)8-25(20(13)29)14-5-6-15(26)24-18(14)27/h3-4,7,14,22H,5-6,8H2,1-2H3,(H,23,28)(H,24,26,27).
What are the key properties of 3-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4,5-dimethyl-1H-pyrrole-2-carboxamide?
3-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4,5-dimethyl-1H-pyrrole-2-carboxamide has a molecular weight of 459.30 g/mol, XLogP of 2.41, 3 rotatable bonds, 3 hydrogen bond donors, and 4 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]-4,5-dimethyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 177188047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).