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

C30H31N3O3 — CID 92739961

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

(3S)-N-benzyl-2-[2-(4-ethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 92739961) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is (3S)-N-benzyl-2-[2-(4-ethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-benzyl-2-[2-(4-ethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
• PubChem CID: 92739961
• Molecular Formula: C30H31N3O3
• Molecular Weight: 481.60 g/mol
• Exact Mass: 481.24
• IUPAC Name: (3S)-N-benzyl-2-[2-(4-ethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
• SMILES: CCOc1ccc(CCN2C(=O)c3cc4ccccc4n3C[C@@]2(C)C(=O)NCc2ccccc2)cc1
• InChI: InChI=1S/C30H31N3O3/c1-3-36-25-15-13-22(14-16-25)17-18-33-28(34)27-19-24-11-7-8-12-26(24)32(27)21-30(33,2)29(35)31-20-23-9-5-4-6-10-23/h4-16,19H,3,17-18,20-21H2,1-2H3,(H,31,35)/t30-/m0/s1
• InChIKey: NZTVJHMMBSKIMS-PMERELPUSA-N
• XLogP: 4.81
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.60
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (3S)-N-benzyl-2-[2-(4-ethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 92739961) is (3S)-N-benzyl-2-[2-(4-ethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.

What is the SMILES notation for (3S)-N-benzyl-2-[2-(4-ethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?

The canonical SMILES for (3S)-N-benzyl-2-[2-(4-ethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is CCOc1ccc(CCN2C(=O)c3cc4ccccc4n3C[C@@]2(C)C(=O)NCc2ccccc2)cc1.

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

The InChIKey is NZTVJHMMBSKIMS-PMERELPUSA-N. The full InChI is InChI=1S/C30H31N3O3/c1-3-36-25-15-13-22(14-16-25)17-18-33-28(34)27-19-24-11-7-8-12-26(24)32(27)21-30(33,2)29(35)31-20-23-9-5-4-6-10-23/h4-16,19H,3,17-18,20-21H2,1-2H3,(H,31,35)/t30-/m0/s1.

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

(3S)-N-benzyl-2-[2-(4-ethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 481.60 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-benzyl-2-[2-(4-ethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 92739961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).