N-[(3-bromophenyl)methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide

C23H20BrN3O2 — CID 44543783

IUPACN-[(3-bromophenyl)methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide
SMILESO=C(NCc1cccc(Br)c1)C1c2ccccc2C(=O)N1CCc1ccccn1
InChIInChI=1S/C23H20BrN3O2/c24-17-7-5-6-16(14-17)15-26-22(28)21-19-9-1-2-10-20(19)23(29)27(21)13-11-18-8-3-4-12-25-18/h1-10,12,14,21H,11,13,15H2,(H,26,28)
InChIKeyRERHIKRBDUEBLN-UHFFFAOYSA-N
MW450.34 g/mol
LogP3.90
Rot. Bonds6

About N-[(3-bromophenyl)methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide

N-[(3-bromophenyl)methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide (PubChem CID 44543783) has the molecular formula C23H20BrN3O2 and a molecular weight of 450.34 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide
PubChem CID44543783
Molecular FormulaC23H20BrN3O2
Molecular Weight450.34 g/mol
Exact Mass449.07
IUPAC NameN-[(3-bromophenyl)methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide
SMILESO=C(NCc1cccc(Br)c1)C1c2ccccc2C(=O)N1CCc1ccccn1
InChIInChI=1S/C23H20BrN3O2/c24-17-7-5-6-16(14-17)15-26-22(28)21-19-9-1-2-10-20(19)23(29)27(21)13-11-18-8-3-4-12-25-18/h1-10,12,14,21H,11,13,15H2,(H,26,28)
InChIKeyRERHIKRBDUEBLN-UHFFFAOYSA-N
XLogP3.90
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.34
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide (CID 44543783) is N-[(3-bromophenyl)methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide is O=C(NCc1cccc(Br)c1)C1c2ccccc2C(=O)N1CCc1ccccn1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide?
The InChIKey is RERHIKRBDUEBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O2/c24-17-7-5-6-16(14-17)15-26-22(28)21-19-9-1-2-10-20(19)23(29)27(21)13-11-18-8-3-4-12-25-18/h1-10,12,14,21H,11,13,15H2,(H,26,28).
What are the key properties of N-[(3-bromophenyl)methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide?
N-[(3-bromophenyl)methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide has a molecular weight of 450.34 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide is sourced from PubChem (CID 44543783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).