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

C31H29ClN4O5 — CID 5000452

IUPACN-butyl-4-chloro-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitrobenzamide
SMILESCCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(OC)cc1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C31H29ClN4O5/c1-3-4-17-33(31(38)22-13-16-24(32)28(19-22)36(39)40)20-29(37)35-26-9-6-5-8-25(26)34-18-7-10-27(34)30(35)21-11-14-23(41-2)15-12-21/h5-16,18-19,30H,3-4,17,20H2,1-2H3
InChIKeySGNLMDIGAKDBEE-UHFFFAOYSA-N
MW573.05 g/mol
LogP6.43
Rot. Bonds9

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

N-butyl-4-chloro-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitrobenzamide (PubChem CID 5000452) has the molecular formula C31H29ClN4O5 and a molecular weight of 573.05 g/mol. Its IUPAC name is N-butyl-4-chloro-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-butyl-4-chloro-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitrobenzamide
PubChem CID5000452
Molecular FormulaC31H29ClN4O5
Molecular Weight573.05 g/mol
Exact Mass572.18
IUPAC NameN-butyl-4-chloro-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitrobenzamide
SMILESCCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(OC)cc1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C31H29ClN4O5/c1-3-4-17-33(31(38)22-13-16-24(32)28(19-22)36(39)40)20-29(37)35-26-9-6-5-8-25(26)34-18-7-10-27(34)30(35)21-11-14-23(41-2)15-12-21/h5-16,18-19,30H,3-4,17,20H2,1-2H3
InChIKeySGNLMDIGAKDBEE-UHFFFAOYSA-N
XLogP6.43
TPSA97.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.05
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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N-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide
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4-chloro-N-cyclopropyl-3-nitro-N-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]benzamide
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N-butyl-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
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N-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenylbutanamide
CID 42752043
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CID 3672809

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-chloro-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of N-butyl-4-chloro-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitrobenzamide (CID 5000452) is N-butyl-4-chloro-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for N-butyl-4-chloro-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for N-butyl-4-chloro-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitrobenzamide is CCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(OC)cc1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-butyl-4-chloro-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is SGNLMDIGAKDBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN4O5/c1-3-4-17-33(31(38)22-13-16-24(32)28(19-22)36(39)40)20-29(37)35-26-9-6-5-8-25(26)34-18-7-10-27(34)30(35)21-11-14-23(41-2)15-12-21/h5-16,18-19,30H,3-4,17,20H2,1-2H3.
What are the key properties of N-butyl-4-chloro-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitrobenzamide?
N-butyl-4-chloro-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 573.05 g/mol, XLogP of 6.43, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-chloro-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 5000452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).