N-butyl-3,5-dichloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide

C31H29Cl2N3O2 — CID 3368495

IUPACN-butyl-3,5-dichloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide
SMILESCCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1cccc(C)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C31H29Cl2N3O2/c1-3-4-14-34(31(38)23-17-24(32)19-25(33)18-23)20-29(37)36-27-12-6-5-11-26(27)35-15-8-13-28(35)30(36)22-10-7-9-21(2)16-22/h5-13,15-19,30H,3-4,14,20H2,1-2H3
InChIKeyKDZBTGQGDHWXCG-UHFFFAOYSA-N
MW546.50 g/mol
LogP7.47
Rot. Bonds7

About N-butyl-3,5-dichloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide

N-butyl-3,5-dichloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide (PubChem CID 3368495) has the molecular formula C31H29Cl2N3O2 and a molecular weight of 546.50 g/mol. Its IUPAC name is N-butyl-3,5-dichloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-butyl-3,5-dichloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide
PubChem CID3368495
Molecular FormulaC31H29Cl2N3O2
Molecular Weight546.50 g/mol
Exact Mass545.16
IUPAC NameN-butyl-3,5-dichloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide
SMILESCCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1cccc(C)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C31H29Cl2N3O2/c1-3-4-14-34(31(38)23-17-24(32)19-25(33)18-23)20-29(37)36-27-12-6-5-11-26(27)35-15-8-13-28(35)30(36)22-10-7-9-21(2)16-22/h5-13,15-19,30H,3-4,14,20H2,1-2H3
InChIKeyKDZBTGQGDHWXCG-UHFFFAOYSA-N
XLogP7.47
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.50
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-butyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide
CID 4014244
N-butyl-2,2-dichloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]acetamide
CID 42660320
N-butyl-2-chloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]propanamide
CID 4028201
N-butyl-2-methyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]propanamide
CID 42752403
1,3-dibutyl-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 3274495
N-butyl-4-chloro-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide
CID 5170715
N-butyl-2-chloro-N-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]propanamide
CID 42660318
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-butyl-3-(4-ethoxyphenyl)-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 5121741
N-butyl-N-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]pentanamide
CID 42752089
N-butyl-2-(4-chlorophenoxy)-N-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]acetamide
CID 42659651

Frequently Asked Questions

What is the IUPAC name of N-butyl-3,5-dichloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide?
The IUPAC name of N-butyl-3,5-dichloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide (CID 3368495) is N-butyl-3,5-dichloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for N-butyl-3,5-dichloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide?
The canonical SMILES for N-butyl-3,5-dichloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide is CCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1cccc(C)c1)C(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-butyl-3,5-dichloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide?
The InChIKey is KDZBTGQGDHWXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl2N3O2/c1-3-4-14-34(31(38)23-17-24(32)19-25(33)18-23)20-29(37)36-27-12-6-5-11-26(27)35-15-8-13-28(35)30(36)22-10-7-9-21(2)16-22/h5-13,15-19,30H,3-4,14,20H2,1-2H3.
What are the key properties of N-butyl-3,5-dichloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide?
N-butyl-3,5-dichloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide has a molecular weight of 546.50 g/mol, XLogP of 7.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3,5-dichloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 3368495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).