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

C30H27Cl2N3O2 — CID 5170715

IUPACN-butyl-4-chloro-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide
SMILESCCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(Cl)cc1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H27Cl2N3O2/c1-2-3-18-33(30(37)22-12-16-24(32)17-13-22)20-28(36)35-26-8-5-4-7-25(26)34-19-6-9-27(34)29(35)21-10-14-23(31)15-11-21/h4-17,19,29H,2-3,18,20H2,1H3
InChIKeyKLQRMVULXMJWNH-UHFFFAOYSA-N
MW532.47 g/mol
LogP7.16
Rot. Bonds7

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

N-butyl-4-chloro-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide (PubChem CID 5170715) has the molecular formula C30H27Cl2N3O2 and a molecular weight of 532.47 g/mol. Its IUPAC name is N-butyl-4-chloro-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-butyl-4-chloro-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide
PubChem CID5170715
Molecular FormulaC30H27Cl2N3O2
Molecular Weight532.47 g/mol
Exact Mass531.15
IUPAC NameN-butyl-4-chloro-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide
SMILESCCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(Cl)cc1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H27Cl2N3O2/c1-2-3-18-33(30(37)22-12-16-24(32)17-13-22)20-28(36)35-26-8-5-4-7-25(26)34-19-6-9-27(34)29(35)21-10-14-23(31)15-11-21/h4-17,19,29H,2-3,18,20H2,1H3
InChIKeyKLQRMVULXMJWNH-UHFFFAOYSA-N
XLogP7.16
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.47
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-butyl-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 3503791
N-butyl-N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-phenylbenzamide
CID 3971355
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
N-butyl-4-nitro-N-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]benzamide
CID 3913867
N-butyl-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-(4-fluorophenyl)acetamide
CID 4553726
ethyl 4-[[butyl-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]carbamoyl]amino]benzoate
CID 42659682
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-3,5-dichloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide
CID 3368495
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
N-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide
CID 5026962

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-chloro-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide?
The IUPAC name of N-butyl-4-chloro-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide (CID 5170715) is N-butyl-4-chloro-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for N-butyl-4-chloro-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide?
The canonical SMILES for N-butyl-4-chloro-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide is CCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(Cl)cc1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-butyl-4-chloro-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide?
The InChIKey is KLQRMVULXMJWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2N3O2/c1-2-3-18-33(30(37)22-12-16-24(32)17-13-22)20-28(36)35-26-8-5-4-7-25(26)34-19-6-9-27(34)29(35)21-10-14-23(31)15-11-21/h4-17,19,29H,2-3,18,20H2,1H3.
What are the key properties of N-butyl-4-chloro-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide?
N-butyl-4-chloro-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide has a molecular weight of 532.47 g/mol, XLogP of 7.16, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-chloro-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 5170715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).