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

C28H35N3O5 — CID 46273251

IUPAC2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCOc1cccc(CN2C(=O)c3cc4ccccc4n3CC2(C)C(=O)NCCCOC(C)C)c1OC
InChIInChI=1S/C28H35N3O5/c1-19(2)36-15-9-14-29-27(33)28(3)18-30-22-12-7-6-10-20(22)16-23(30)26(32)31(28)17-21-11-8-13-24(34-4)25(21)35-5/h6-8,10-13,16,19H,9,14-15,17-18H2,1-5H3,(H,29,33)
InChIKeyHRPFRXRIKMBBMP-UHFFFAOYSA-N
MW493.60 g/mol
LogP4.00
Rot. Bonds10

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

2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 46273251) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is 2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

Compound Name2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
PubChem CID46273251
Molecular FormulaC28H35N3O5
Molecular Weight493.60 g/mol
Exact Mass493.26
IUPAC Name2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCOc1cccc(CN2C(=O)c3cc4ccccc4n3CC2(C)C(=O)NCCCOC(C)C)c1OC
InChIInChI=1S/C28H35N3O5/c1-19(2)36-15-9-14-29-27(33)28(3)18-30-22-12-7-6-10-20(22)16-23(30)26(32)31(28)17-21-11-8-13-24(34-4)25(21)35-5/h6-8,10-13,16,19H,9,14-15,17-18H2,1-5H3,(H,29,33)
InChIKeyHRPFRXRIKMBBMP-UHFFFAOYSA-N
XLogP4.00
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide?
The IUPAC name of 2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 46273251) is 2-[(2,3-dimethoxyphenyl)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-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide?
The canonical SMILES for 2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide is COc1cccc(CN2C(=O)c3cc4ccccc4n3CC2(C)C(=O)NCCCOC(C)C)c1OC.
What is the InChIKey of 2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide?
The InChIKey is HRPFRXRIKMBBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O5/c1-19(2)36-15-9-14-29-27(33)28(3)18-30-22-12-7-6-10-20(22)16-23(30)26(32)31(28)17-21-11-8-13-24(34-4)25(21)35-5/h6-8,10-13,16,19H,9,14-15,17-18H2,1-5H3,(H,29,33).
What are the key properties of 2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide?
2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 493.60 g/mol, XLogP of 4.00, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 46273251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).