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

C27H21NO3 — CID 135026181

IUPACmethyl (4Z)-1-benzoyl-4-benzylidene-3,8b-dihydroindeno[2,1-b]pyrrole-3a-carboxylate
SMILESCOC(=O)C12NC=C(C(=O)c3ccccc3)C1c1ccccc1/C2=C/c1ccccc1
InChIInChI=1S/C27H21NO3/c1-31-26(30)27-23(16-18-10-4-2-5-11-18)20-14-8-9-15-21(20)24(27)22(17-28-27)25(29)19-12-6-3-7-13-19/h2-17,24,28H,1H3/b23-16-
InChIKeyDLYLMRFIBVMXDJ-KQWNVCNZSA-N
MW407.47 g/mol
LogP4.61
Rot. Bonds4

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

methyl (4Z)-1-benzoyl-4-benzylidene-3,8b-dihydroindeno[2,1-b]pyrrole-3a-carboxylate (PubChem CID 135026181) has the molecular formula C27H21NO3 and a molecular weight of 407.47 g/mol. Its IUPAC name is methyl (4Z)-1-benzoyl-4-benzylidene-3,8b-dihydroindeno[2,1-b]pyrrole-3a-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-1-benzoyl-4-benzylidene-3,8b-dihydroindeno[2,1-b]pyrrole-3a-carboxylate
PubChem CID135026181
Molecular FormulaC27H21NO3
Molecular Weight407.47 g/mol
Exact Mass407.15
IUPAC Namemethyl (4Z)-1-benzoyl-4-benzylidene-3,8b-dihydroindeno[2,1-b]pyrrole-3a-carboxylate
SMILESCOC(=O)C12NC=C(C(=O)c3ccccc3)C1c1ccccc1/C2=C/c1ccccc1
InChIInChI=1S/C27H21NO3/c1-31-26(30)27-23(16-18-10-4-2-5-11-18)20-14-8-9-15-21(20)24(27)22(17-28-27)25(29)19-12-6-3-7-13-19/h2-17,24,28H,1H3/b23-16-
InChIKeyDLYLMRFIBVMXDJ-KQWNVCNZSA-N
XLogP4.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.61
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-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
methyl (3aS,4Z,8bR)-4-benzylidene-1-(4-methylbenzoyl)-3,8b-dihydroindeno[2,1-b]pyrrole-3a-carboxylate
CID 139037541
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 (2R)-6,6-dimethyl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]heptanoate
CID 10503316
methyl (2S)-6,6-dimethyl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]heptanoate
CID 10599285
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

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-1-benzoyl-4-benzylidene-3,8b-dihydroindeno[2,1-b]pyrrole-3a-carboxylate?
The IUPAC name of methyl (4Z)-1-benzoyl-4-benzylidene-3,8b-dihydroindeno[2,1-b]pyrrole-3a-carboxylate (CID 135026181) is methyl (4Z)-1-benzoyl-4-benzylidene-3,8b-dihydroindeno[2,1-b]pyrrole-3a-carboxylate.
What is the SMILES notation for methyl (4Z)-1-benzoyl-4-benzylidene-3,8b-dihydroindeno[2,1-b]pyrrole-3a-carboxylate?
The canonical SMILES for methyl (4Z)-1-benzoyl-4-benzylidene-3,8b-dihydroindeno[2,1-b]pyrrole-3a-carboxylate is COC(=O)C12NC=C(C(=O)c3ccccc3)C1c1ccccc1/C2=C/c1ccccc1.
What is the InChIKey of methyl (4Z)-1-benzoyl-4-benzylidene-3,8b-dihydroindeno[2,1-b]pyrrole-3a-carboxylate?
The InChIKey is DLYLMRFIBVMXDJ-KQWNVCNZSA-N. The full InChI is InChI=1S/C27H21NO3/c1-31-26(30)27-23(16-18-10-4-2-5-11-18)20-14-8-9-15-21(20)24(27)22(17-28-27)25(29)19-12-6-3-7-13-19/h2-17,24,28H,1H3/b23-16-.
What are the key properties of methyl (4Z)-1-benzoyl-4-benzylidene-3,8b-dihydroindeno[2,1-b]pyrrole-3a-carboxylate?
methyl (4Z)-1-benzoyl-4-benzylidene-3,8b-dihydroindeno[2,1-b]pyrrole-3a-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-1-benzoyl-4-benzylidene-3,8b-dihydroindeno[2,1-b]pyrrole-3a-carboxylate is sourced from PubChem (CID 135026181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).