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

C26H27Cl2N3O2 — CID 42753560

IUPACN-butyl-2-chloro-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]propanamide
SMILESCCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(Cl)cc1)C(=O)C(C)Cl
InChIInChI=1S/C26H27Cl2N3O2/c1-3-4-15-29(26(33)18(2)27)17-24(32)31-22-9-6-5-8-21(22)30-16-7-10-23(30)25(31)19-11-13-20(28)14-12-19/h5-14,16,18,25H,3-4,15,17H2,1-2H3
InChIKeyGNLMRVPBBDXJBL-UHFFFAOYSA-N
MW484.43 g/mol
LogP5.82
Rot. Bonds7

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

N-butyl-2-chloro-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]propanamide (PubChem CID 42753560) has the molecular formula C26H27Cl2N3O2 and a molecular weight of 484.43 g/mol. Its IUPAC name is N-butyl-2-chloro-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]propanamide.

Molecular Properties

Compound NameN-butyl-2-chloro-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]propanamide
PubChem CID42753560
Molecular FormulaC26H27Cl2N3O2
Molecular Weight484.43 g/mol
Exact Mass483.15
IUPAC NameN-butyl-2-chloro-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]propanamide
SMILESCCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(Cl)cc1)C(=O)C(C)Cl
InChIInChI=1S/C26H27Cl2N3O2/c1-3-4-15-29(26(33)18(2)27)17-24(32)31-22-9-6-5-8-21(22)30-16-7-10-23(30)25(31)19-11-13-20(28)14-12-19/h5-14,16,18,25H,3-4,15,17H2,1-2H3
InChIKeyGNLMRVPBBDXJBL-UHFFFAOYSA-N
XLogP5.82
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.43
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-chloro-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]propanamide?
The IUPAC name of N-butyl-2-chloro-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]propanamide (CID 42753560) is N-butyl-2-chloro-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]propanamide.
What is the SMILES notation for N-butyl-2-chloro-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]propanamide?
The canonical SMILES for N-butyl-2-chloro-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]propanamide is CCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(Cl)cc1)C(=O)C(C)Cl.
What is the InChIKey of N-butyl-2-chloro-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]propanamide?
The InChIKey is GNLMRVPBBDXJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N3O2/c1-3-4-15-29(26(33)18(2)27)17-24(32)31-22-9-6-5-8-21(22)30-16-7-10-23(30)25(31)19-11-13-20(28)14-12-19/h5-14,16,18,25H,3-4,15,17H2,1-2H3.
What are the key properties of N-butyl-2-chloro-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]propanamide?
N-butyl-2-chloro-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]propanamide has a molecular weight of 484.43 g/mol, XLogP of 5.82, 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-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]propanamide is sourced from PubChem (CID 42753560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).