[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate

C32H31N3O5 — CID 4832048

IUPAC[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
SMILESCCCn1c(C)cc(C(=O)COC(=O)c2c3c(nc4ccccc24)C(=Cc2ccc([N+](=O)[O-])cc2)CCC3)c1C
InChIInChI=1S/C32H31N3O5/c1-4-16-34-20(2)17-27(21(34)3)29(36)19-40-32(37)30-25-9-5-6-11-28(25)33-31-23(8-7-10-26(30)31)18-22-12-14-24(15-13-22)35(38)39/h5-6,9,11-15,17-18H,4,7-8,10,16,19H2,1-3H3
InChIKeyMTJGCOMIKFUFKB-UHFFFAOYSA-N
MW537.62 g/mol
LogP6.89
Rot. Bonds8

About [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate

[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 4832048) has the molecular formula C32H31N3O5 and a molecular weight of 537.62 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
PubChem CID4832048
Molecular FormulaC32H31N3O5
Molecular Weight537.62 g/mol
Exact Mass537.23
IUPAC Name[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
SMILESCCCn1c(C)cc(C(=O)COC(=O)c2c3c(nc4ccccc24)C(=Cc2ccc([N+](=O)[O-])cc2)CCC3)c1C
InChIInChI=1S/C32H31N3O5/c1-4-16-34-20(2)17-27(21(34)3)29(36)19-40-32(37)30-25-9-5-6-11-28(25)33-31-23(8-7-10-26(30)31)18-22-12-14-24(15-13-22)35(38)39/h5-6,9,11-15,17-18H,4,7-8,10,16,19H2,1-3H3
InChIKeyMTJGCOMIKFUFKB-UHFFFAOYSA-N
XLogP6.89
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.62
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

cyanomethyl (4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 6143330
2-phenoxyethyl 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 5041914
(4-nitrophenyl)methyl 4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 3504635
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 3520659
[2-(3-bromoanilino)-2-oxoethyl] 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 5233597
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 6084226
phenacyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 4988283
2-hydroxyethyl (4E)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 24518159
(4-nitrophenyl)methyl 3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3994071
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (4E)-4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 6536423
[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl] (4Z)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate
CID 98409586
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 3274774

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
The IUPAC name of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate (CID 4832048) is [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate.
What is the SMILES notation for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
The canonical SMILES for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is CCCn1c(C)cc(C(=O)COC(=O)c2c3c(nc4ccccc24)C(=Cc2ccc([N+](=O)[O-])cc2)CCC3)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
The InChIKey is MTJGCOMIKFUFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O5/c1-4-16-34-20(2)17-27(21(34)3)29(36)19-40-32(37)30-25-9-5-6-11-28(25)33-31-23(8-7-10-26(30)31)18-22-12-14-24(15-13-22)35(38)39/h5-6,9,11-15,17-18H,4,7-8,10,16,19H2,1-3H3.
What are the key properties of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 537.62 g/mol, XLogP of 6.89, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 4832048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).