N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-yl-2-thiophen-2-ylacetamide

C29H29N3O3S — CID 3942215

IUPACN-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-yl-2-thiophen-2-ylacetamide
SMILESCOc1ccc(C2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)Cc2cccs2)C(C)C)cc1
InChIInChI=1S/C29H29N3O3S/c1-20(2)31(27(33)18-23-8-7-17-36-23)19-28(34)32-25-10-5-4-9-24(25)30-16-6-11-26(30)29(32)21-12-14-22(35-3)15-13-21/h4-17,20,29H,18-19H2,1-3H3
InChIKeyAGAYDKSDHJLRDI-UHFFFAOYSA-N
MW499.64 g/mol
LogP5.46
Rot. Bonds7

About N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-yl-2-thiophen-2-ylacetamide

N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-yl-2-thiophen-2-ylacetamide (PubChem CID 3942215) has the molecular formula C29H29N3O3S and a molecular weight of 499.64 g/mol. Its IUPAC name is N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-yl-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-yl-2-thiophen-2-ylacetamide
PubChem CID3942215
Molecular FormulaC29H29N3O3S
Molecular Weight499.64 g/mol
Exact Mass499.19
IUPAC NameN-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-yl-2-thiophen-2-ylacetamide
SMILESCOc1ccc(C2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)Cc2cccs2)C(C)C)cc1
InChIInChI=1S/C29H29N3O3S/c1-20(2)31(27(33)18-23-8-7-17-36-23)19-28(34)32-25-10-5-4-9-24(25)30-16-6-11-26(30)29(32)21-12-14-22(35-3)15-13-21/h4-17,20,29H,18-19H2,1-3H3
InChIKeyAGAYDKSDHJLRDI-UHFFFAOYSA-N
XLogP5.46
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.64
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylacetamide
CID 42752006
N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylcyclopropanecarboxamide
CID 42752008
4-bromo-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 42752023
N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenyl-N-propan-2-ylbutanamide
CID 42752015
1-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]urea
CID 42752546
N-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]-N-propan-2-ylthiophene-2-carboxamide
CID 42752071
N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenoxy-N-propan-2-ylacetamide
CID 3976578
N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenylacetamide
CID 5031432
N-[2-[(4S)-4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenylsulfanyl-N-propan-2-ylacetamide
CID 93098094
N-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]tetradecanamide
CID 4240063
3-(4-ethoxyphenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea
CID 4593643
N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]tetradecanamide
CID 3997649

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-yl-2-thiophen-2-ylacetamide?
The IUPAC name of N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-yl-2-thiophen-2-ylacetamide (CID 3942215) is N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-yl-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-yl-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-yl-2-thiophen-2-ylacetamide is COc1ccc(C2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)Cc2cccs2)C(C)C)cc1.
What is the InChIKey of N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-yl-2-thiophen-2-ylacetamide?
The InChIKey is AGAYDKSDHJLRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3S/c1-20(2)31(27(33)18-23-8-7-17-36-23)19-28(34)32-25-10-5-4-9-24(25)30-16-6-11-26(30)29(32)21-12-14-22(35-3)15-13-21/h4-17,20,29H,18-19H2,1-3H3.
What are the key properties of N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-yl-2-thiophen-2-ylacetamide?
N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-yl-2-thiophen-2-ylacetamide has a molecular weight of 499.64 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-yl-2-thiophen-2-ylacetamide is sourced from PubChem (CID 3942215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).