methyl (3aS,4Z,8bR)-4-benzylidene-1-(4-methylbenzoyl)-3,8b-dihydroindeno[2,1-b]pyrrole-3a-carboxylate

C28H23NO3 — CID 139037541

IUPACmethyl (3aS,4Z,8bR)-4-benzylidene-1-(4-methylbenzoyl)-3,8b-dihydroindeno[2,1-b]pyrrole-3a-carboxylate
SMILESCOC(=O)[C@]12NC=C(C(=O)c3ccc(C)cc3)[C@H]1c1ccccc1/C2=C/c1ccccc1
InChIInChI=1S/C28H23NO3/c1-18-12-14-20(15-13-18)26(30)23-17-29-28(27(31)32-2)24(16-19-8-4-3-5-9-19)21-10-6-7-11-22(21)25(23)28/h3-17,25,29H,1-2H3/b24-16-/t25-,28-/m1/s1
InChIKeyLFYYYMYWXAZJAE-HPXOMDEJSA-N
MW421.50 g/mol
LogP4.91
Rot. Bonds4

About methyl (3aS,4Z,8bR)-4-benzylidene-1-(4-methylbenzoyl)-3,8b-dihydroindeno[2,1-b]pyrrole-3a-carboxylate

methyl (3aS,4Z,8bR)-4-benzylidene-1-(4-methylbenzoyl)-3,8b-dihydroindeno[2,1-b]pyrrole-3a-carboxylate (PubChem CID 139037541) has the molecular formula C28H23NO3 and a molecular weight of 421.50 g/mol. Its IUPAC name is methyl (3aS,4Z,8bR)-4-benzylidene-1-(4-methylbenzoyl)-3,8b-dihydroindeno[2,1-b]pyrrole-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4Z,8bR)-4-benzylidene-1-(4-methylbenzoyl)-3,8b-dihydroindeno[2,1-b]pyrrole-3a-carboxylate
PubChem CID139037541
Molecular FormulaC28H23NO3
Molecular Weight421.50 g/mol
Exact Mass421.17
IUPAC Namemethyl (3aS,4Z,8bR)-4-benzylidene-1-(4-methylbenzoyl)-3,8b-dihydroindeno[2,1-b]pyrrole-3a-carboxylate
SMILESCOC(=O)[C@]12NC=C(C(=O)c3ccc(C)cc3)[C@H]1c1ccccc1/C2=C/c1ccccc1
InChIInChI=1S/C28H23NO3/c1-18-12-14-20(15-13-18)26(30)23-17-29-28(27(31)32-2)24(16-19-8-4-3-5-9-19)21-10-6-7-11-22(21)25(23)28/h3-17,25,29H,1-2H3/b24-16-/t25-,28-/m1/s1
InChIKeyLFYYYMYWXAZJAE-HPXOMDEJSA-N
XLogP4.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.91
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

methyl (2R,3S)-2-benzyl-4-(4-fluorobenzoyl)-3-phenyl-1,3-dihydropyrrole-2-carboxylate
CID 56588548
methyl (4Z)-1-benzoyl-4-benzylidene-3,8b-dihydroindeno[2,1-b]pyrrole-3a-carboxylate
CID 135026181
methyl (4Z)-1-benzoyl-4-benzylidene-1,8b-dihydroindeno[2,1-b]pyrrole-3a-carboxylate
CID 135026182
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
ethyl 4-(3-oxo-2-phenylinden-1-yl)-3-phenyl-2,3-dihydro-1H-pyrrole-2-carboxylate
CID 135026241
tert-butyl (4E)-4-benzylidene-7-fluoro-1-(4-methylbenzoyl)-3,8b-dihydroindeno[2,1-b]pyrrole-3a-carboxylate
CID 101547783
methyl (4E)-4-benzylidene-7-fluoro-1-(4-methylbenzoyl)-3,8b-dihydroindeno[2,1-b]pyrrole-3a-carboxylate
CID 101547785
Methyl 4-benzoyl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]hexanoate
CID 11225863
methyl (2S)-4-benzoyl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]hexanoate
CID 101072587
methyl (2R)-4-benzoyl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]hexanoate
CID 101072588
methyl (4E)-4-benzylidene-1-(4-methylbenzoyl)-3,8b-dihydroindeno[2,1-b]pyrrole-3a-carboxylate
CID 101547779

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4Z,8bR)-4-benzylidene-1-(4-methylbenzoyl)-3,8b-dihydroindeno[2,1-b]pyrrole-3a-carboxylate?
The IUPAC name of methyl (3aS,4Z,8bR)-4-benzylidene-1-(4-methylbenzoyl)-3,8b-dihydroindeno[2,1-b]pyrrole-3a-carboxylate (CID 139037541) is methyl (3aS,4Z,8bR)-4-benzylidene-1-(4-methylbenzoyl)-3,8b-dihydroindeno[2,1-b]pyrrole-3a-carboxylate.
What is the SMILES notation for methyl (3aS,4Z,8bR)-4-benzylidene-1-(4-methylbenzoyl)-3,8b-dihydroindeno[2,1-b]pyrrole-3a-carboxylate?
The canonical SMILES for methyl (3aS,4Z,8bR)-4-benzylidene-1-(4-methylbenzoyl)-3,8b-dihydroindeno[2,1-b]pyrrole-3a-carboxylate is COC(=O)[C@]12NC=C(C(=O)c3ccc(C)cc3)[C@H]1c1ccccc1/C2=C/c1ccccc1.
What is the InChIKey of methyl (3aS,4Z,8bR)-4-benzylidene-1-(4-methylbenzoyl)-3,8b-dihydroindeno[2,1-b]pyrrole-3a-carboxylate?
The InChIKey is LFYYYMYWXAZJAE-HPXOMDEJSA-N. The full InChI is InChI=1S/C28H23NO3/c1-18-12-14-20(15-13-18)26(30)23-17-29-28(27(31)32-2)24(16-19-8-4-3-5-9-19)21-10-6-7-11-22(21)25(23)28/h3-17,25,29H,1-2H3/b24-16-/t25-,28-/m1/s1.
What are the key properties of methyl (3aS,4Z,8bR)-4-benzylidene-1-(4-methylbenzoyl)-3,8b-dihydroindeno[2,1-b]pyrrole-3a-carboxylate?
methyl (3aS,4Z,8bR)-4-benzylidene-1-(4-methylbenzoyl)-3,8b-dihydroindeno[2,1-b]pyrrole-3a-carboxylate has a molecular weight of 421.50 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4Z,8bR)-4-benzylidene-1-(4-methylbenzoyl)-3,8b-dihydroindeno[2,1-b]pyrrole-3a-carboxylate is sourced from PubChem (CID 139037541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).