2'-iodo-3'-phenyl-5-(trifluoromethyl)spiro[2H-isoindole-3,1'-indene]-1-one

C23H13F3INO — CID 141452528

IUPAC2'-iodo-3'-phenyl-5-(trifluoromethyl)spiro[2H-isoindole-3,1'-indene]-1-one
SMILESO=C1NC2(C(I)=C(c3ccccc3)c3ccccc32)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C23H13F3INO/c24-23(25,26)14-10-11-16-18(12-14)22(28-21(16)29)17-9-5-4-8-15(17)19(20(22)27)13-6-2-1-3-7-13/h1-12H,(H,28,29)
InChIKeyTWEOAZDPELDJHS-UHFFFAOYSA-N
MW503.26 g/mol
LogP5.90
Rot. Bonds1

About 2'-iodo-3'-phenyl-5-(trifluoromethyl)spiro[2H-isoindole-3,1'-indene]-1-one

2'-iodo-3'-phenyl-5-(trifluoromethyl)spiro[2H-isoindole-3,1'-indene]-1-one (PubChem CID 141452528) has the molecular formula C23H13F3INO and a molecular weight of 503.26 g/mol. Its IUPAC name is 2'-iodo-3'-phenyl-5-(trifluoromethyl)spiro[2H-isoindole-3,1'-indene]-1-one.

Molecular Properties

Compound Name2'-iodo-3'-phenyl-5-(trifluoromethyl)spiro[2H-isoindole-3,1'-indene]-1-one
PubChem CID141452528
Molecular FormulaC23H13F3INO
Molecular Weight503.26 g/mol
Exact Mass503.00
IUPAC Name2'-iodo-3'-phenyl-5-(trifluoromethyl)spiro[2H-isoindole-3,1'-indene]-1-one
SMILESO=C1NC2(C(I)=C(c3ccccc3)c3ccccc32)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C23H13F3INO/c24-23(25,26)14-10-11-16-18(12-14)22(28-21(16)29)17-9-5-4-8-15(17)19(20(22)27)13-6-2-1-3-7-13/h1-12H,(H,28,29)
InChIKeyTWEOAZDPELDJHS-UHFFFAOYSA-N
XLogP5.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.26
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2'-(4-methylphenyl)-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one
CID 141452538
2,3-diphenyl-6-(trifluoromethyl)spiro[indene-1,1'-naphthalene]-2'-one
CID 175186019
2-ethyl-1-phenyl-4-(trifluoromethyl)benzene
CID 19702469
(4S)-2'-fluoro-6-(trifluoromethyl)spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one
CID 163371013
2,4-bis(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]benzene
CID 134617711
8-(trifluoromethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 18690864
10,10,12,12-tetraphenyl-2,8-bis(trifluoromethyl)indeno[2,1-b]fluorene
CID 122379413
(3R)-3-(4-methoxyphenyl)-3-phenyl-2H-isoindol-1-one
CID 102494819
1-fluoro-2-phenyl-4-(trifluoromethyl)benzene
CID 46314964
2,7-bis(trifluoromethyl)spiro[fluorene-9,9'-xanthene]
CID 118965533
2-methyl-1-phenyl-4-(trifluoromethyl)benzene;sulfanol
CID 174961722
8,8-dimethyl-5-(trifluoromethyl)hexacyclo[10.9.2.02,7.09,22.013,18.019,23]tricosa-1(22),2(7),3,5,9,11,13,15,17,19(23),20-undecaene
CID 59002165

Frequently Asked Questions

What is the IUPAC name of 2'-iodo-3'-phenyl-5-(trifluoromethyl)spiro[2H-isoindole-3,1'-indene]-1-one?
The IUPAC name of 2'-iodo-3'-phenyl-5-(trifluoromethyl)spiro[2H-isoindole-3,1'-indene]-1-one (CID 141452528) is 2'-iodo-3'-phenyl-5-(trifluoromethyl)spiro[2H-isoindole-3,1'-indene]-1-one.
What is the SMILES notation for 2'-iodo-3'-phenyl-5-(trifluoromethyl)spiro[2H-isoindole-3,1'-indene]-1-one?
The canonical SMILES for 2'-iodo-3'-phenyl-5-(trifluoromethyl)spiro[2H-isoindole-3,1'-indene]-1-one is O=C1NC2(C(I)=C(c3ccccc3)c3ccccc32)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 2'-iodo-3'-phenyl-5-(trifluoromethyl)spiro[2H-isoindole-3,1'-indene]-1-one?
The InChIKey is TWEOAZDPELDJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F3INO/c24-23(25,26)14-10-11-16-18(12-14)22(28-21(16)29)17-9-5-4-8-15(17)19(20(22)27)13-6-2-1-3-7-13/h1-12H,(H,28,29).
What are the key properties of 2'-iodo-3'-phenyl-5-(trifluoromethyl)spiro[2H-isoindole-3,1'-indene]-1-one?
2'-iodo-3'-phenyl-5-(trifluoromethyl)spiro[2H-isoindole-3,1'-indene]-1-one has a molecular weight of 503.26 g/mol, XLogP of 5.90, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-iodo-3'-phenyl-5-(trifluoromethyl)spiro[2H-isoindole-3,1'-indene]-1-one is sourced from PubChem (CID 141452528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).