(3S,3'S)-6'-benzoyl-6-fluoro-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one

C25H18FNO2S — CID 155544222

IUPAC(3S,3'S)-6'-benzoyl-6-fluoro-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one
SMILESO=C(C1=CC[C@@H](c2ccccc2)[C@@]2(S1)C(=O)Nc1cc(F)ccc12)c1ccccc1
InChIInChI=1S/C25H18FNO2S/c26-18-11-12-20-21(15-18)27-24(29)25(20)19(16-7-3-1-4-8-16)13-14-22(30-25)23(28)17-9-5-2-6-10-17/h1-12,14-15,19H,13H2,(H,27,29)/t19-,25-/m0/s1
InChIKeyDSAKYMXWESGEMW-DFBJGRDBSA-N
MW415.49 g/mol
LogP5.66
Rot. Bonds3

About (3S,3'S)-6'-benzoyl-6-fluoro-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one

(3S,3'S)-6'-benzoyl-6-fluoro-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one (PubChem CID 155544222) has the molecular formula C25H18FNO2S and a molecular weight of 415.49 g/mol. Its IUPAC name is (3S,3'S)-6'-benzoyl-6-fluoro-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one.

Molecular Properties

Compound Name(3S,3'S)-6'-benzoyl-6-fluoro-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one
PubChem CID155544222
Molecular FormulaC25H18FNO2S
Molecular Weight415.49 g/mol
Exact Mass415.10
IUPAC Name(3S,3'S)-6'-benzoyl-6-fluoro-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one
SMILESO=C(C1=CC[C@@H](c2ccccc2)[C@@]2(S1)C(=O)Nc1cc(F)ccc12)c1ccccc1
InChIInChI=1S/C25H18FNO2S/c26-18-11-12-20-21(15-18)27-24(29)25(20)19(16-7-3-1-4-8-16)13-14-22(30-25)23(28)17-9-5-2-6-10-17/h1-12,14-15,19H,13H2,(H,27,29)/t19-,25-/m0/s1
InChIKeyDSAKYMXWESGEMW-DFBJGRDBSA-N
XLogP5.66
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,3'S)-6'-benzoyl-6-fluoro-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one with MolForge

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Related Compounds

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3-[2-(4-Fluorophenyl)-2-oxoethylidene]-2,3-dihydro-1H-indol-2-one
CID 1936335
(3E)-3-[2-(2-fluorophenyl)-2-oxoethylidene]-1H-indol-2-one
CID 97986613
N-[3-[(2E)-2-(2-oxo-1H-indol-3-ylidene)acetyl]phenyl]propanamide
CID 141519404
2-methyl-N-[3-[(2E)-2-(2-oxo-1H-indol-3-ylidene)acetyl]phenyl]propanamide
CID 141519408
(3Z)-3-[2-(4-methylphenyl)-2-oxoethylidene]-1H-indol-2-one
CID 790035
N-(2-benzoylphenyl)-2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 2942154

Frequently Asked Questions

What is the IUPAC name of (3S,3'S)-6'-benzoyl-6-fluoro-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one?
The IUPAC name of (3S,3'S)-6'-benzoyl-6-fluoro-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one (CID 155544222) is (3S,3'S)-6'-benzoyl-6-fluoro-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one.
What is the SMILES notation for (3S,3'S)-6'-benzoyl-6-fluoro-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one?
The canonical SMILES for (3S,3'S)-6'-benzoyl-6-fluoro-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one is O=C(C1=CC[C@@H](c2ccccc2)[C@@]2(S1)C(=O)Nc1cc(F)ccc12)c1ccccc1.
What is the InChIKey of (3S,3'S)-6'-benzoyl-6-fluoro-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one?
The InChIKey is DSAKYMXWESGEMW-DFBJGRDBSA-N. The full InChI is InChI=1S/C25H18FNO2S/c26-18-11-12-20-21(15-18)27-24(29)25(20)19(16-7-3-1-4-8-16)13-14-22(30-25)23(28)17-9-5-2-6-10-17/h1-12,14-15,19H,13H2,(H,27,29)/t19-,25-/m0/s1.
What are the key properties of (3S,3'S)-6'-benzoyl-6-fluoro-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one?
(3S,3'S)-6'-benzoyl-6-fluoro-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one has a molecular weight of 415.49 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'S)-6'-benzoyl-6-fluoro-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one is sourced from PubChem (CID 155544222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).