7-[1-(4-bromophenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

C21H18BrNO3 — CID 91055608

IUPAC7-[1-(4-bromophenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESO=C1OC2(CCNC2)c2cccc(C(=O)C3(c4ccc(Br)cc4)CC3)c21
InChIInChI=1S/C21H18BrNO3/c22-14-6-4-13(5-7-14)20(8-9-20)18(24)15-2-1-3-16-17(15)19(25)26-21(16)10-11-23-12-21/h1-7,23H,8-12H2
InChIKeyVEORGDVMONEVOP-UHFFFAOYSA-N
MW412.28 g/mol
LogP3.72
Rot. Bonds3

About 7-[1-(4-bromophenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

7-[1-(4-bromophenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (PubChem CID 91055608) has the molecular formula C21H18BrNO3 and a molecular weight of 412.28 g/mol. Its IUPAC name is 7-[1-(4-bromophenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name7-[1-(4-bromophenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
PubChem CID91055608
Molecular FormulaC21H18BrNO3
Molecular Weight412.28 g/mol
Exact Mass411.05
IUPAC Name7-[1-(4-bromophenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESO=C1OC2(CCNC2)c2cccc(C(=O)C3(c4ccc(Br)cc4)CC3)c21
InChIInChI=1S/C21H18BrNO3/c22-14-6-4-13(5-7-14)20(8-9-20)18(24)15-2-1-3-16-17(15)19(25)26-21(16)10-11-23-12-21/h1-7,23H,8-12H2
InChIKeyVEORGDVMONEVOP-UHFFFAOYSA-N
XLogP3.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-[1-[4-(pyrrolidine-1-carbonyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 91368224
(3R)-7-[2-(4-bromo-2-fluorophenyl)-2-hydroxybutanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 90826001
(3R)-7-(4-phenoxybenzoyl)spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 91311461
7-hydroxyspiro[2-benzofuran-3,3'-piperidine]-1-one
CID 84684567
7-(piperidine-1-carbonyl)spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 90952953
4-[1-(1,3-benzothiazol-2-yl)cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
CID 68861932
6-bromospiro[2-benzofuran-3,4'-piperidine]-1-one;hydrochloride
CID 74889673
7-[2-(3-methylpyrazol-1-yl)acetyl]spiro[2-benzofuran-3,3'-azetidine]-1-one
CID 154463730
4-bromospiro[2-benzofuran-3,3'-piperidine]-1-one
CID 84715163
1-(4-bromophenyl)cyclopropane-1-carbonyl chloride
CID 86811283
1-(4-bromophenyl)cyclohexane-1-carboxamide
CID 47319711
[1-(4-aminophenyl)cyclopropyl]-(3-bromo-2-fluorophenyl)methanone
CID 106647286

Frequently Asked Questions

What is the IUPAC name of 7-[1-(4-bromophenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The IUPAC name of 7-[1-(4-bromophenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (CID 91055608) is 7-[1-(4-bromophenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for 7-[1-(4-bromophenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The canonical SMILES for 7-[1-(4-bromophenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is O=C1OC2(CCNC2)c2cccc(C(=O)C3(c4ccc(Br)cc4)CC3)c21.
What is the InChIKey of 7-[1-(4-bromophenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The InChIKey is VEORGDVMONEVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO3/c22-14-6-4-13(5-7-14)20(8-9-20)18(24)15-2-1-3-16-17(15)19(25)26-21(16)10-11-23-12-21/h1-7,23H,8-12H2.
What are the key properties of 7-[1-(4-bromophenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
7-[1-(4-bromophenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one has a molecular weight of 412.28 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(4-bromophenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 91055608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).