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

C28H35N3O3 — CID 92740238

IUPAC(3R)-2-[(4-ethylphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCCc1ccc(CN2C(=O)c3cc4ccccc4n3C[C@]2(C)C(=O)NCCCOC(C)C)cc1
InChIInChI=1S/C28H35N3O3/c1-5-21-11-13-22(14-12-21)18-31-26(32)25-17-23-9-6-7-10-24(23)30(25)19-28(31,4)27(33)29-15-8-16-34-20(2)3/h6-7,9-14,17,20H,5,8,15-16,18-19H2,1-4H3,(H,29,33)/t28-/m1/s1
InChIKeyCWYFHNJXUVMNOG-MUUNZHRXSA-N
MW461.61 g/mol
LogP4.55
Rot. Bonds9

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

(3R)-2-[(4-ethylphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 92740238) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is (3R)-2-[(4-ethylphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-[(4-ethylphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
PubChem CID92740238
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC Name(3R)-2-[(4-ethylphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCCc1ccc(CN2C(=O)c3cc4ccccc4n3C[C@]2(C)C(=O)NCCCOC(C)C)cc1
InChIInChI=1S/C28H35N3O3/c1-5-21-11-13-22(14-12-21)18-31-26(32)25-17-23-9-6-7-10-24(23)30(25)19-28(31,4)27(33)29-15-8-16-34-20(2)3/h6-7,9-14,17,20H,5,8,15-16,18-19H2,1-4H3,(H,29,33)/t28-/m1/s1
InChIKeyCWYFHNJXUVMNOG-MUUNZHRXSA-N
XLogP4.55
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 46273238
(3S)-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740215
(3S)-2-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740210
3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 46273257
(3R)-2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740224
(3S)-2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 98224670
3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 22523457
(3S)-2-butyl-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740065
(3R)-2-(4-ethylphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740016
(3S)-2-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740032
2-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 50756954
(3R)-N-benzyl-2-[(4-ethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92704851

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(4-ethylphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide?
The IUPAC name of (3R)-2-[(4-ethylphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 92740238) is (3R)-2-[(4-ethylphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide.
What is the SMILES notation for (3R)-2-[(4-ethylphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide?
The canonical SMILES for (3R)-2-[(4-ethylphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide is CCc1ccc(CN2C(=O)c3cc4ccccc4n3C[C@]2(C)C(=O)NCCCOC(C)C)cc1.
What is the InChIKey of (3R)-2-[(4-ethylphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide?
The InChIKey is CWYFHNJXUVMNOG-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-5-21-11-13-22(14-12-21)18-31-26(32)25-17-23-9-6-7-10-24(23)30(25)19-28(31,4)27(33)29-15-8-16-34-20(2)3/h6-7,9-14,17,20H,5,8,15-16,18-19H2,1-4H3,(H,29,33)/t28-/m1/s1.
What are the key properties of (3R)-2-[(4-ethylphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide?
(3R)-2-[(4-ethylphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 461.61 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(4-ethylphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 92740238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).