2-[(3-bromophenyl)methyl]-7-methoxy-3-methyl-1-oxo-N-(oxolan-2-ylmethyl)-4H-pyrazino[1,2-a]indole-3-carboxamide

C26H28BrN3O4 — CID 22553234

About 2-[(3-bromophenyl)methyl]-7-methoxy-3-methyl-1-oxo-N-(oxolan-2-ylmethyl)-4H-pyrazino[1,2-a]indole-3-carboxamide

2-[(3-bromophenyl)methyl]-7-methoxy-3-methyl-1-oxo-N-(oxolan-2-ylmethyl)-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 22553234) has the molecular formula C26H28BrN3O4 and a molecular weight of 526.43 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-7-methoxy-3-methyl-1-oxo-N-(oxolan-2-ylmethyl)-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(3-bromophenyl)methyl]-7-methoxy-3-methyl-1-oxo-N-(oxolan-2-ylmethyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
• PubChem CID: 22553234
• Molecular Formula: C26H28BrN3O4
• Molecular Weight: 526.43 g/mol
• Exact Mass: 525.13
• IUPAC Name: 2-[(3-bromophenyl)methyl]-7-methoxy-3-methyl-1-oxo-N-(oxolan-2-ylmethyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
• SMILES: COc1ccc2cc3n(c2c1)CC(C)(C(=O)NCC1CCCO1)N(Cc1cccc(Br)c1)C3=O
• InChI: InChI=1S/C26H28BrN3O4/c1-26(25(32)28-14-21-7-4-10-34-21)16-29-22-13-20(33-2)9-8-18(22)12-23(29)24(31)30(26)15-17-5-3-6-19(27)11-17/h3,5-6,8-9,11-13,21H,4,7,10,14-16H2,1-2H3,(H,28,32)
• InChIKey: QPDVBWJSDYCLAV-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 72.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.43
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-7-methoxy-3-methyl-1-oxo-N-(oxolan-2-ylmethyl)-4H-pyrazino[1,2-a]indole-3-carboxamide?

The IUPAC name of 2-[(3-bromophenyl)methyl]-7-methoxy-3-methyl-1-oxo-N-(oxolan-2-ylmethyl)-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 22553234) is 2-[(3-bromophenyl)methyl]-7-methoxy-3-methyl-1-oxo-N-(oxolan-2-ylmethyl)-4H-pyrazino[1,2-a]indole-3-carboxamide.

What is the SMILES notation for 2-[(3-bromophenyl)methyl]-7-methoxy-3-methyl-1-oxo-N-(oxolan-2-ylmethyl)-4H-pyrazino[1,2-a]indole-3-carboxamide?

The canonical SMILES for 2-[(3-bromophenyl)methyl]-7-methoxy-3-methyl-1-oxo-N-(oxolan-2-ylmethyl)-4H-pyrazino[1,2-a]indole-3-carboxamide is COc1ccc2cc3n(c2c1)CC(C)(C(=O)NCC1CCCO1)N(Cc1cccc(Br)c1)C3=O.

What is the InChIKey of 2-[(3-bromophenyl)methyl]-7-methoxy-3-methyl-1-oxo-N-(oxolan-2-ylmethyl)-4H-pyrazino[1,2-a]indole-3-carboxamide?

The InChIKey is QPDVBWJSDYCLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN3O4/c1-26(25(32)28-14-21-7-4-10-34-21)16-29-22-13-20(33-2)9-8-18(22)12-23(29)24(31)30(26)15-17-5-3-6-19(27)11-17/h3,5-6,8-9,11-13,21H,4,7,10,14-16H2,1-2H3,(H,28,32).

What are the key properties of 2-[(3-bromophenyl)methyl]-7-methoxy-3-methyl-1-oxo-N-(oxolan-2-ylmethyl)-4H-pyrazino[1,2-a]indole-3-carboxamide?

2-[(3-bromophenyl)methyl]-7-methoxy-3-methyl-1-oxo-N-(oxolan-2-ylmethyl)-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 526.43 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-bromophenyl)methyl]-7-methoxy-3-methyl-1-oxo-N-(oxolan-2-ylmethyl)-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 22553234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).