(3R)-2'-iodo-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one

C22H14INO — CID 139095295

IUPAC(3R)-2'-iodo-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one
SMILESO=C1N[C@@]2(C(I)=C(c3ccccc3)c3ccccc32)c2ccccc21
InChIInChI=1S/C22H14INO/c23-20-19(14-8-2-1-3-9-14)15-10-4-6-12-17(15)22(20)18-13-7-5-11-16(18)21(25)24-22/h1-13H,(H,24,25)/t22-/m1/s1
InChIKeyNRPXXTDKDZWCAJ-JOCHJYFZSA-N
MW435.26 g/mol
LogP4.88
Rot. Bonds1

About (3R)-2'-iodo-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one

(3R)-2'-iodo-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one (PubChem CID 139095295) has the molecular formula C22H14INO and a molecular weight of 435.26 g/mol. Its IUPAC name is (3R)-2'-iodo-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one.

Molecular Properties

Compound Name(3R)-2'-iodo-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one
PubChem CID139095295
Molecular FormulaC22H14INO
Molecular Weight435.26 g/mol
Exact Mass435.01
IUPAC Name(3R)-2'-iodo-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one
SMILESO=C1N[C@@]2(C(I)=C(c3ccccc3)c3ccccc32)c2ccccc21
InChIInChI=1S/C22H14INO/c23-20-19(14-8-2-1-3-9-14)15-10-4-6-12-17(15)22(20)18-13-7-5-11-16(18)21(25)24-22/h1-13H,(H,24,25)/t22-/m1/s1
InChIKeyNRPXXTDKDZWCAJ-JOCHJYFZSA-N
XLogP4.88
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.26
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-2'-iodo-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one?
The IUPAC name of (3R)-2'-iodo-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one (CID 139095295) is (3R)-2'-iodo-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one.
What is the SMILES notation for (3R)-2'-iodo-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one?
The canonical SMILES for (3R)-2'-iodo-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one is O=C1N[C@@]2(C(I)=C(c3ccccc3)c3ccccc32)c2ccccc21.
What is the InChIKey of (3R)-2'-iodo-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one?
The InChIKey is NRPXXTDKDZWCAJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H14INO/c23-20-19(14-8-2-1-3-9-14)15-10-4-6-12-17(15)22(20)18-13-7-5-11-16(18)21(25)24-22/h1-13H,(H,24,25)/t22-/m1/s1.
What are the key properties of (3R)-2'-iodo-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one?
(3R)-2'-iodo-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one has a molecular weight of 435.26 g/mol, XLogP of 4.88, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2'-iodo-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one is sourced from PubChem (CID 139095295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).