N-[2-[(4R)-4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide

C29H25ClN4O4 — CID 98229530

IUPACN-[2-[(4R)-4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide
SMILESCC(C)N(CC(=O)N1c2ccccc2-n2cccc2[C@H]1c1ccc(Cl)cc1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H25ClN4O4/c1-19(2)32(29(36)21-11-15-23(16-12-21)34(37)38)18-27(35)33-25-7-4-3-6-24(25)31-17-5-8-26(31)28(33)20-9-13-22(30)14-10-20/h3-17,19,28H,18H2,1-2H3/t28-/m1/s1
InChIKeyACRMVVAQSHNTOO-MUUNZHRXSA-N
MW529.00 g/mol
LogP6.03
Rot. Bonds6

About N-[2-[(4R)-4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide

N-[2-[(4R)-4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide (PubChem CID 98229530) has the molecular formula C29H25ClN4O4 and a molecular weight of 529.00 g/mol. Its IUPAC name is N-[2-[(4R)-4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[2-[(4R)-4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide
PubChem CID98229530
Molecular FormulaC29H25ClN4O4
Molecular Weight529.00 g/mol
Exact Mass528.16
IUPAC NameN-[2-[(4R)-4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide
SMILESCC(C)N(CC(=O)N1c2ccccc2-n2cccc2[C@H]1c1ccc(Cl)cc1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H25ClN4O4/c1-19(2)32(29(36)21-11-15-23(16-12-21)34(37)38)18-27(35)33-25-7-4-3-6-24(25)31-17-5-8-26(31)28(33)20-9-13-22(30)14-10-20/h3-17,19,28H,18H2,1-2H3/t28-/m1/s1
InChIKeyACRMVVAQSHNTOO-MUUNZHRXSA-N
XLogP6.03
TPSA88.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.00
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide
CID 42752166
N-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzamide
CID 3479903
4-methyl-N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzamide
CID 42659571
N-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide
CID 42659645
N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2,2-diphenyl-N-propan-2-ylacetamide
CID 42751831
1-[2-[(4R)-4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-(4-nitrophenyl)urea
CID 98359578
N-butyl-4-nitro-N-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]benzamide
CID 3913867
N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide
CID 5008164
4-bromo-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 42752023
N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenoxy-N-propan-2-ylacetamide
CID 3976578
N-butyl-4-chloro-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide
CID 5170715
4-chloro-N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 3546550

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4R)-4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide?
The IUPAC name of N-[2-[(4R)-4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide (CID 98229530) is N-[2-[(4R)-4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[2-[(4R)-4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for N-[2-[(4R)-4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide is CC(C)N(CC(=O)N1c2ccccc2-n2cccc2[C@H]1c1ccc(Cl)cc1)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-[(4R)-4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide?
The InChIKey is ACRMVVAQSHNTOO-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H25ClN4O4/c1-19(2)32(29(36)21-11-15-23(16-12-21)34(37)38)18-27(35)33-25-7-4-3-6-24(25)31-17-5-8-26(31)28(33)20-9-13-22(30)14-10-20/h3-17,19,28H,18H2,1-2H3/t28-/m1/s1.
What are the key properties of N-[2-[(4R)-4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide?
N-[2-[(4R)-4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide has a molecular weight of 529.00 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4R)-4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 98229530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).