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

C31H29ClFN3O2 — CID 4553726

IUPACN-butyl-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-(4-fluorophenyl)acetamide
SMILESCCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(Cl)cc1)C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C31H29ClFN3O2/c1-2-3-18-34(29(37)20-22-10-16-25(33)17-11-22)21-30(38)36-27-8-5-4-7-26(27)35-19-6-9-28(35)31(36)23-12-14-24(32)15-13-23/h4-17,19,31H,2-3,18,20-21H2,1H3
InChIKeyVVCTYAOZGNGIPE-UHFFFAOYSA-N
MW530.04 g/mol
LogP6.58
Rot. Bonds8

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

N-butyl-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-(4-fluorophenyl)acetamide (PubChem CID 4553726) has the molecular formula C31H29ClFN3O2 and a molecular weight of 530.04 g/mol. Its IUPAC name is N-butyl-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-butyl-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-(4-fluorophenyl)acetamide
PubChem CID4553726
Molecular FormulaC31H29ClFN3O2
Molecular Weight530.04 g/mol
Exact Mass529.19
IUPAC NameN-butyl-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-(4-fluorophenyl)acetamide
SMILESCCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(Cl)cc1)C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C31H29ClFN3O2/c1-2-3-18-34(29(37)20-22-10-16-25(33)17-11-22)21-30(38)36-27-8-5-4-7-26(27)35-19-6-9-28(35)31(36)23-12-14-24(32)15-13-23/h4-17,19,31H,2-3,18,20-21H2,1H3
InChIKeyVVCTYAOZGNGIPE-UHFFFAOYSA-N
XLogP6.58
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.04
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-4-chloro-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide
CID 5170715
N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2,2-dimethylpropanamide
CID 4565084
1-butyl-1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(2-fluorophenyl)urea
CID 3537236
N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenoxyacetamide
CID 4988812
1,3-dibutyl-1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 42752467
N-butyl-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-methoxybenzamide
CID 4038873
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-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]pentanamide
CID 42752089
1-butyl-1-[2-[(4S)-4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(2-methylphenyl)urea
CID 93097810
3-(4-bromophenyl)-1-butyl-1-[2-[(4S)-4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 98407448

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-butyl-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-(4-fluorophenyl)acetamide (CID 4553726) is N-butyl-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-butyl-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-butyl-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-(4-fluorophenyl)acetamide is CCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(Cl)cc1)C(=O)Cc1ccc(F)cc1.
What is the InChIKey of N-butyl-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is VVCTYAOZGNGIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFN3O2/c1-2-3-18-34(29(37)20-22-10-16-25(33)17-11-22)21-30(38)36-27-8-5-4-7-26(27)35-19-6-9-28(35)31(36)23-12-14-24(32)15-13-23/h4-17,19,31H,2-3,18,20-21H2,1H3.
What are the key properties of N-butyl-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-(4-fluorophenyl)acetamide?
N-butyl-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 530.04 g/mol, XLogP of 6.58, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 4553726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).