[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (4E)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate

C29H25N3O4 — CID 16535171

IUPAC[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (4E)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate
SMILESCn1cccc1C(=O)NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccccc1)CCC2
InChIInChI=1S/C29H25N3O4/c1-32-16-8-15-24(32)28(34)31-25(33)18-36-29(35)26-21-12-5-6-14-23(21)30-27-20(11-7-13-22(26)27)17-19-9-3-2-4-10-19/h2-6,8-10,12,14-17H,7,11,13,18H2,1H3,(H,31,33,34)/b20-17+
InChIKeyFDARYVPBHRHQAB-LVZFUZTISA-N
MW479.54 g/mol
LogP4.56
Rot. Bonds5

About [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (4E)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate

[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (4E)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 16535171) has the molecular formula C29H25N3O4 and a molecular weight of 479.54 g/mol. Its IUPAC name is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (4E)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

Compound Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (4E)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate
PubChem CID16535171
Molecular FormulaC29H25N3O4
Molecular Weight479.54 g/mol
Exact Mass479.18
IUPAC Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (4E)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate
SMILESCn1cccc1C(=O)NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccccc1)CCC2
InChIInChI=1S/C29H25N3O4/c1-32-16-8-15-24(32)28(34)31-25(33)18-36-29(35)26-21-12-5-6-14-23(21)30-27-20(11-7-13-22(26)27)17-19-9-3-2-4-10-19/h2-6,8-10,12,14-17H,7,11,13,18H2,1H3,(H,31,33,34)/b20-17+
InChIKeyFDARYVPBHRHQAB-LVZFUZTISA-N
XLogP4.56
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 16534722
[2-(carbamoylamino)-2-oxoethyl] 4-[(4-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 4554981
[2-(ethylamino)-2-oxoethyl] (4E)-4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 6213329
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (4Z)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate
CID 98409585
[2-(methylcarbamoylamino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 16535438
[2-(carbamoylamino)-2-oxoethyl] (3E)-3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6213343
[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl] (4Z)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate
CID 98409586
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 7855214
[2-oxo-2-(4-phenylphenyl)ethyl] (4E)-4-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 135580258
phenacyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 4988283
[2-(methylamino)-2-oxoethyl] (4E)-4-[(2-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 8661946
(2-oxo-2-piperidin-1-ylethyl) 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 5133664

Frequently Asked Questions

What is the IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (4E)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate?
The IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (4E)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate (CID 16535171) is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (4E)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate.
What is the SMILES notation for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (4E)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate?
The canonical SMILES for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (4E)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate is Cn1cccc1C(=O)NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccccc1)CCC2.
What is the InChIKey of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (4E)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate?
The InChIKey is FDARYVPBHRHQAB-LVZFUZTISA-N. The full InChI is InChI=1S/C29H25N3O4/c1-32-16-8-15-24(32)28(34)31-25(33)18-36-29(35)26-21-12-5-6-14-23(21)30-27-20(11-7-13-22(26)27)17-19-9-3-2-4-10-19/h2-6,8-10,12,14-17H,7,11,13,18H2,1H3,(H,31,33,34)/b20-17+.
What are the key properties of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (4E)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate?
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (4E)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 479.54 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (4E)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 16535171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).