ethyl 4-(3-oxo-2-phenylinden-1-yl)-3-phenyl-2,3-dihydro-1H-pyrrole-2-carboxylate

C28H23NO3 — CID 135026241

IUPACethyl 4-(3-oxo-2-phenylinden-1-yl)-3-phenyl-2,3-dihydro-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)C1NC=C(C2=C(c3ccccc3)C(=O)c3ccccc32)C1c1ccccc1
InChIInChI=1S/C28H23NO3/c1-2-32-28(31)26-23(18-11-5-3-6-12-18)22(17-29-26)25-20-15-9-10-16-21(20)27(30)24(25)19-13-7-4-8-14-19/h3-17,23,26,29H,2H2,1H3
InChIKeyCARNZEZAQFYWFY-UHFFFAOYSA-N
MW421.50 g/mol
LogP5.00
Rot. Bonds5

About ethyl 4-(3-oxo-2-phenylinden-1-yl)-3-phenyl-2,3-dihydro-1H-pyrrole-2-carboxylate

ethyl 4-(3-oxo-2-phenylinden-1-yl)-3-phenyl-2,3-dihydro-1H-pyrrole-2-carboxylate (PubChem CID 135026241) has the molecular formula C28H23NO3 and a molecular weight of 421.50 g/mol. Its IUPAC name is ethyl 4-(3-oxo-2-phenylinden-1-yl)-3-phenyl-2,3-dihydro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-oxo-2-phenylinden-1-yl)-3-phenyl-2,3-dihydro-1H-pyrrole-2-carboxylate
PubChem CID135026241
Molecular FormulaC28H23NO3
Molecular Weight421.50 g/mol
Exact Mass421.17
IUPAC Nameethyl 4-(3-oxo-2-phenylinden-1-yl)-3-phenyl-2,3-dihydro-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)C1NC=C(C2=C(c3ccccc3)C(=O)c3ccccc32)C1c1ccccc1
InChIInChI=1S/C28H23NO3/c1-2-32-28(31)26-23(18-11-5-3-6-12-18)22(17-29-26)25-20-15-9-10-16-21(20)27(30)24(25)19-13-7-4-8-14-19/h3-17,23,26,29H,2H2,1H3
InChIKeyCARNZEZAQFYWFY-UHFFFAOYSA-N
XLogP5.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]-3-phenylpropanoate
CID 146503537
methyl (2S)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]-3-phenylpropanoate
CID 146553180
ethyl (2S)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanoate
CID 44437411
methyl 3-benzyl-5-methyl-6-oxo-7-phenyl-2,5-dihydro-1H-cyclopenta[c]pyridine-3-carboxylate
CID 5459504
methyl (2R,3S)-2-benzyl-4-(4-fluorobenzoyl)-3-phenyl-1,3-dihydropyrrole-2-carboxylate
CID 56588548
methyl (2S)-2-benzamido-3,3-diphenylpropanoate
CID 73934145
ethyl 3-(4-methylphenyl)-4-oxo-2,3-dihydro-1H-indeno[1,2-b]pyrrole-2-carboxylate
CID 134838427
ethyl 4-(2-iodobenzoyl)-3-(4-methylphenyl)-2,3-dihydro-1H-pyrrole-2-carboxylate
CID 134838428
methyl (4Z)-1-benzoyl-4-benzylidene-3,8b-dihydroindeno[2,1-b]pyrrole-3a-carboxylate
CID 135026181
ethyl 3-phenyl-4-[2-(2-phenylethynyl)benzoyl]-2,3-dihydro-1H-pyrrole-2-carboxylate
CID 135026239
ethyl 3-phenyl-4-[2-(2-phenylacetyl)benzoyl]-2,3-dihydro-1H-pyrrole-2-carboxylate
CID 135026240
methyl (3aS,4Z,8bR)-4-benzylidene-1-(4-methylbenzoyl)-3,8b-dihydroindeno[2,1-b]pyrrole-3a-carboxylate
CID 139037541

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-oxo-2-phenylinden-1-yl)-3-phenyl-2,3-dihydro-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(3-oxo-2-phenylinden-1-yl)-3-phenyl-2,3-dihydro-1H-pyrrole-2-carboxylate (CID 135026241) is ethyl 4-(3-oxo-2-phenylinden-1-yl)-3-phenyl-2,3-dihydro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(3-oxo-2-phenylinden-1-yl)-3-phenyl-2,3-dihydro-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(3-oxo-2-phenylinden-1-yl)-3-phenyl-2,3-dihydro-1H-pyrrole-2-carboxylate is CCOC(=O)C1NC=C(C2=C(c3ccccc3)C(=O)c3ccccc32)C1c1ccccc1.
What is the InChIKey of ethyl 4-(3-oxo-2-phenylinden-1-yl)-3-phenyl-2,3-dihydro-1H-pyrrole-2-carboxylate?
The InChIKey is CARNZEZAQFYWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO3/c1-2-32-28(31)26-23(18-11-5-3-6-12-18)22(17-29-26)25-20-15-9-10-16-21(20)27(30)24(25)19-13-7-4-8-14-19/h3-17,23,26,29H,2H2,1H3.
What are the key properties of ethyl 4-(3-oxo-2-phenylinden-1-yl)-3-phenyl-2,3-dihydro-1H-pyrrole-2-carboxylate?
ethyl 4-(3-oxo-2-phenylinden-1-yl)-3-phenyl-2,3-dihydro-1H-pyrrole-2-carboxylate has a molecular weight of 421.50 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-oxo-2-phenylinden-1-yl)-3-phenyl-2,3-dihydro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 135026241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).