N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenoxyacetamide

C31H30FN3O3 — CID 4988812

IUPACN-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenoxyacetamide
SMILESCCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(F)cc1)C(=O)COc1ccccc1
InChIInChI=1S/C31H30FN3O3/c1-2-3-19-33(30(37)22-38-25-10-5-4-6-11-25)21-29(36)35-27-13-8-7-12-26(27)34-20-9-14-28(34)31(35)23-15-17-24(32)18-16-23/h4-18,20,31H,2-3,19,21-22H2,1H3
InChIKeyFJXHGZGEQMUIKF-UHFFFAOYSA-N
MW511.60 g/mol
LogP5.76
Rot. Bonds9

About N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenoxyacetamide

N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenoxyacetamide (PubChem CID 4988812) has the molecular formula C31H30FN3O3 and a molecular weight of 511.60 g/mol. Its IUPAC name is N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenoxyacetamide
PubChem CID4988812
Molecular FormulaC31H30FN3O3
Molecular Weight511.60 g/mol
Exact Mass511.23
IUPAC NameN-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenoxyacetamide
SMILESCCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(F)cc1)C(=O)COc1ccccc1
InChIInChI=1S/C31H30FN3O3/c1-2-3-19-33(30(37)22-38-25-10-5-4-6-11-25)21-29(36)35-27-13-8-7-12-26(27)34-20-9-14-28(34)31(35)23-15-17-24(32)18-16-23/h4-18,20,31H,2-3,19,21-22H2,1H3
InChIKeyFJXHGZGEQMUIKF-UHFFFAOYSA-N
XLogP5.76
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.60
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenoxyacetamide
CID 42752204
N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]butanamide
CID 5032360
N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-methylbutanamide
CID 5181443
N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2,2-dimethylpropanamide
CID 4565084
N-butyl-N-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]pentanamide
CID 42752089
ethyl 2-[[butyl-[2-[(4S)-4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]carbamoyl]amino]acetate
CID 93098109
N-butyl-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-(4-fluorophenyl)acetamide
CID 4553726
N-butyl-2-(4-chlorophenoxy)-N-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]acetamide
CID 42659651
N-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenylmethoxyacetamide
CID 3672809
N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2,4-dimethoxybenzamide
CID 3684497
N-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]tetradecanamide
CID 4240063
4-butoxy-N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide
CID 42659625

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenoxyacetamide?
The IUPAC name of N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenoxyacetamide (CID 4988812) is N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenoxyacetamide.
What is the SMILES notation for N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenoxyacetamide?
The canonical SMILES for N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenoxyacetamide is CCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(F)cc1)C(=O)COc1ccccc1.
What is the InChIKey of N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenoxyacetamide?
The InChIKey is FJXHGZGEQMUIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O3/c1-2-3-19-33(30(37)22-38-25-10-5-4-6-11-25)21-29(36)35-27-13-8-7-12-26(27)34-20-9-14-28(34)31(35)23-15-17-24(32)18-16-23/h4-18,20,31H,2-3,19,21-22H2,1H3.
What are the key properties of N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenoxyacetamide?
N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenoxyacetamide has a molecular weight of 511.60 g/mol, XLogP of 5.76, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenoxyacetamide is sourced from PubChem (CID 4988812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).