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

C27H30ClN3O2 — CID 4028201

IUPACN-butyl-2-chloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]propanamide
SMILESCCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1cccc(C)c1)C(=O)C(C)Cl
InChIInChI=1S/C27H30ClN3O2/c1-4-5-15-29(27(33)20(3)28)18-25(32)31-23-13-7-6-12-22(23)30-16-9-14-24(30)26(31)21-11-8-10-19(2)17-21/h6-14,16-17,20,26H,4-5,15,18H2,1-3H3
InChIKeyZJADSDTZXDVOSE-UHFFFAOYSA-N
MW464.01 g/mol
LogP5.48
Rot. Bonds7

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

N-butyl-2-chloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]propanamide (PubChem CID 4028201) has the molecular formula C27H30ClN3O2 and a molecular weight of 464.01 g/mol. Its IUPAC name is N-butyl-2-chloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]propanamide.

Molecular Properties

Compound NameN-butyl-2-chloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]propanamide
PubChem CID4028201
Molecular FormulaC27H30ClN3O2
Molecular Weight464.01 g/mol
Exact Mass463.20
IUPAC NameN-butyl-2-chloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]propanamide
SMILESCCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1cccc(C)c1)C(=O)C(C)Cl
InChIInChI=1S/C27H30ClN3O2/c1-4-5-15-29(27(33)20(3)28)18-25(32)31-23-13-7-6-12-22(23)30-16-9-14-24(30)26(31)21-11-8-10-19(2)17-21/h6-14,16-17,20,26H,4-5,15,18H2,1-3H3
InChIKeyZJADSDTZXDVOSE-UHFFFAOYSA-N
XLogP5.48
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.01
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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-methyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]propanamide
CID 42752403
N-butyl-2-chloro-N-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]propanamide
CID 42660318
N-butyl-3,5-dichloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide
CID 3368495
1,3-dibutyl-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 3274495
N-butyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide
CID 4014244
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
3-methyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbutanamide
CID 42752395
N-butyl-N-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]naphthalene-1-carboxamide
CID 42752109
N-butyl-4-chloro-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide
CID 5170715

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-chloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]propanamide?
The IUPAC name of N-butyl-2-chloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]propanamide (CID 4028201) is N-butyl-2-chloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]propanamide.
What is the SMILES notation for N-butyl-2-chloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]propanamide?
The canonical SMILES for N-butyl-2-chloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]propanamide is CCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1cccc(C)c1)C(=O)C(C)Cl.
What is the InChIKey of N-butyl-2-chloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]propanamide?
The InChIKey is ZJADSDTZXDVOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O2/c1-4-5-15-29(27(33)20(3)28)18-25(32)31-23-13-7-6-12-22(23)30-16-9-14-24(30)26(31)21-11-8-10-19(2)17-21/h6-14,16-17,20,26H,4-5,15,18H2,1-3H3.
What are the key properties of N-butyl-2-chloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]propanamide?
N-butyl-2-chloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]propanamide has a molecular weight of 464.01 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-chloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]propanamide is sourced from PubChem (CID 4028201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).