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

C28H26BrN3O3 — CID 98225429

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

(3S)-N-benzyl-2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 98225429) has the molecular formula C28H26BrN3O3 and a molecular weight of 532.44 g/mol. Its IUPAC name is (3S)-N-benzyl-2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-benzyl-2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
• PubChem CID: 98225429
• Molecular Formula: C28H26BrN3O3
• Molecular Weight: 532.44 g/mol
• Exact Mass: 531.12
• IUPAC Name: (3S)-N-benzyl-2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
• SMILES: COc1ccc(Br)cc1CN1C(=O)c2cc3ccccc3n2C[C@@]1(C)C(=O)NCc1ccccc1
• InChI: 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)/t28-/m0/s1
• InChIKey: JWAKXVKUPWAZJX-NDEPHWFRSA-N
• XLogP: 5.14
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.44
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzyl-2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?

The IUPAC name of (3S)-N-benzyl-2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 98225429) is (3S)-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 (3S)-N-benzyl-2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?

The canonical SMILES for (3S)-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)c2cc3ccccc3n2C[C@@]1(C)C(=O)NCc1ccccc1.

What is the InChIKey of (3S)-N-benzyl-2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?

The InChIKey is JWAKXVKUPWAZJX-NDEPHWFRSA-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)/t28-/m0/s1.

What are the key properties of (3S)-N-benzyl-2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?

(3S)-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 (3S)-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 98225429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).