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

C27H32BrN3O4 — CID 46273253

IUPAC2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCOc1ccc(Br)cc1CN1C(=O)c2cc3ccccc3n2CC1(C)C(=O)NCCCOC(C)C
InChIInChI=1S/C27H32BrN3O4/c1-18(2)35-13-7-12-29-26(33)27(3)17-30-22-9-6-5-8-19(22)15-23(30)25(32)31(27)16-20-14-21(28)10-11-24(20)34-4/h5-6,8-11,14-15,18H,7,12-13,16-17H2,1-4H3,(H,29,33)
InChIKeyHLUZAAOYKWCOTI-UHFFFAOYSA-N
MW542.47 g/mol
LogP4.76
Rot. Bonds9

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

2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 46273253) has the molecular formula C27H32BrN3O4 and a molecular weight of 542.47 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
PubChem CID46273253
Molecular FormulaC27H32BrN3O4
Molecular Weight542.47 g/mol
Exact Mass541.16
IUPAC Name2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCOc1ccc(Br)cc1CN1C(=O)c2cc3ccccc3n2CC1(C)C(=O)NCCCOC(C)C
InChIInChI=1S/C27H32BrN3O4/c1-18(2)35-13-7-12-29-26(33)27(3)17-30-22-9-6-5-8-19(22)15-23(30)25(32)31(27)16-20-14-21(28)10-11-24(20)34-4/h5-6,8-11,14-15,18H,7,12-13,16-17H2,1-4H3,(H,29,33)
InChIKeyHLUZAAOYKWCOTI-UHFFFAOYSA-N
XLogP4.76
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.47
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide?
The IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 46273253) is 2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide.
What is the SMILES notation for 2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide?
The canonical SMILES for 2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide is COc1ccc(Br)cc1CN1C(=O)c2cc3ccccc3n2CC1(C)C(=O)NCCCOC(C)C.
What is the InChIKey of 2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide?
The InChIKey is HLUZAAOYKWCOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrN3O4/c1-18(2)35-13-7-12-29-26(33)27(3)17-30-22-9-6-5-8-19(22)15-23(30)25(32)31(27)16-20-14-21(28)10-11-24(20)34-4/h5-6,8-11,14-15,18H,7,12-13,16-17H2,1-4H3,(H,29,33).
What are the key properties of 2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide?
2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 542.47 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 46273253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).