N-benzyl-2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide

C28H26BrN3O3 — CID 46273883

IUPACN-benzyl-2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCOc1ccc(Br)cc1CN1C(=O)c2cc3ccccc3n2CC1(C)C(=O)NCc1ccccc1
InChIInChI=1S/C28H26BrN3O3/c1-28(27(34)30-16-19-8-4-3-5-9-19)18-31-23-11-7-6-10-20(23)15-24(31)26(33)32(28)17-21-14-22(29)12-13-25(21)35-2/h3-15H,16-18H2,1-2H3,(H,30,34)
InChIKeyJWAKXVKUPWAZJX-UHFFFAOYSA-N
MW532.44 g/mol
LogP5.14
Rot. Bonds6

About N-benzyl-2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide

N-benzyl-2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 46273883) has the molecular formula C28H26BrN3O3 and a molecular weight of 532.44 g/mol. Its IUPAC name is N-benzyl-2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
PubChem CID46273883
Molecular FormulaC28H26BrN3O3
Molecular Weight532.44 g/mol
Exact Mass531.12
IUPAC NameN-benzyl-2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCOc1ccc(Br)cc1CN1C(=O)c2cc3ccccc3n2CC1(C)C(=O)NCc1ccccc1
InChIInChI=1S/C28H26BrN3O3/c1-28(27(34)30-16-19-8-4-3-5-9-19)18-31-23-11-7-6-10-20(23)15-24(31)26(33)32(28)17-21-14-22(29)12-13-25(21)35-2/h3-15H,16-18H2,1-2H3,(H,30,34)
InChIKeyJWAKXVKUPWAZJX-UHFFFAOYSA-N
XLogP5.14
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.44
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The IUPAC name of N-benzyl-2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 46273883) is N-benzyl-2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.
What is the SMILES notation for N-benzyl-2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The canonical SMILES for N-benzyl-2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is COc1ccc(Br)cc1CN1C(=O)c2cc3ccccc3n2CC1(C)C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The InChIKey is JWAKXVKUPWAZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrN3O3/c1-28(27(34)30-16-19-8-4-3-5-9-19)18-31-23-11-7-6-10-20(23)15-24(31)26(33)32(28)17-21-14-22(29)12-13-25(21)35-2/h3-15H,16-18H2,1-2H3,(H,30,34).
What are the key properties of N-benzyl-2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
N-benzyl-2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 532.44 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 46273883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).