(3S,3'S)-6'-benzoyl-4-bromo-3'-(4-bromophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one

C25H17Br2NO2S — CID 155542906

IUPAC(3S,3'S)-6'-benzoyl-4-bromo-3'-(4-bromophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one
SMILESO=C(C1=CC[C@@H](c2ccc(Br)cc2)[C@@]2(S1)C(=O)Nc1cccc(Br)c12)c1ccccc1
InChIInChI=1S/C25H17Br2NO2S/c26-17-11-9-15(10-12-17)18-13-14-21(23(29)16-5-2-1-3-6-16)31-25(18)22-19(27)7-4-8-20(22)28-24(25)30/h1-12,14,18H,13H2,(H,28,30)/t18-,25-/m0/s1
InChIKeySBLCDNDNKPRYDH-BVZFJXPGSA-N
MW555.29 g/mol
LogP7.05
Rot. Bonds3

About (3S,3'S)-6'-benzoyl-4-bromo-3'-(4-bromophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one

(3S,3'S)-6'-benzoyl-4-bromo-3'-(4-bromophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one (PubChem CID 155542906) has the molecular formula C25H17Br2NO2S and a molecular weight of 555.29 g/mol. Its IUPAC name is (3S,3'S)-6'-benzoyl-4-bromo-3'-(4-bromophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one.

Molecular Properties

Compound Name(3S,3'S)-6'-benzoyl-4-bromo-3'-(4-bromophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one
PubChem CID155542906
Molecular FormulaC25H17Br2NO2S
Molecular Weight555.29 g/mol
Exact Mass552.93
IUPAC Name(3S,3'S)-6'-benzoyl-4-bromo-3'-(4-bromophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one
SMILESO=C(C1=CC[C@@H](c2ccc(Br)cc2)[C@@]2(S1)C(=O)Nc1cccc(Br)c12)c1ccccc1
InChIInChI=1S/C25H17Br2NO2S/c26-17-11-9-15(10-12-17)18-13-14-21(23(29)16-5-2-1-3-6-16)31-25(18)22-19(27)7-4-8-20(22)28-24(25)30/h1-12,14,18H,13H2,(H,28,30)/t18-,25-/m0/s1
InChIKeySBLCDNDNKPRYDH-BVZFJXPGSA-N
XLogP7.05
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.29
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3Z)-3-[2-(4-bromophenyl)-2-oxoethylidene]-1,3-dihydro-2H-indol-2-one
CID 947949
(3E)-3-[2-(4-bromophenyl)-2-oxoethylidene]-1H-indol-2-one
CID 1933955
(3E)-3-[2-(2-bromophenyl)-2-oxoethylidene]-1H-indol-2-one
CID 141519411
(3R,4S,4aS,8aS)-4'-bromo-4-(4-bromophenyl)-6-phenylspiro[1,4,4a,5,8,8a-hexahydrothiopyrano[4,3-c]pyridine-3,3'-1H-indole]-2',7-dione
CID 137633279
(3S,3'S)-6'-benzoyl-3'-(4-fluorophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one
CID 155522210
(3S,3'S)-6'-benzoyl-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one
CID 155528429
(3S,3'S)-6'-benzoyl-6-bromo-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one
CID 155532380
(3S,3'S)-6'-benzoyl-6-fluoro-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one
CID 155544222
(3S,3'S)-6'-benzoyl-3'-(4-bromophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one
CID 155544506
(3S,3'S)-6'-benzoyl-4-bromo-3'-(4-fluorophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one
CID 155545652
(3S,3'R,5'S,6'R)-4-bromo-6'-(4-bromobenzoyl)-5'-hydroxy-3'-phenylspiro[1H-indole-3,2'-thiane]-2-one
CID 155549156
(3S,3'S)-4-bromo-6'-(4-bromobenzoyl)-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one
CID 155552198

Frequently Asked Questions

What is the IUPAC name of (3S,3'S)-6'-benzoyl-4-bromo-3'-(4-bromophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one?
The IUPAC name of (3S,3'S)-6'-benzoyl-4-bromo-3'-(4-bromophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one (CID 155542906) is (3S,3'S)-6'-benzoyl-4-bromo-3'-(4-bromophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one.
What is the SMILES notation for (3S,3'S)-6'-benzoyl-4-bromo-3'-(4-bromophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one?
The canonical SMILES for (3S,3'S)-6'-benzoyl-4-bromo-3'-(4-bromophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one is O=C(C1=CC[C@@H](c2ccc(Br)cc2)[C@@]2(S1)C(=O)Nc1cccc(Br)c12)c1ccccc1.
What is the InChIKey of (3S,3'S)-6'-benzoyl-4-bromo-3'-(4-bromophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one?
The InChIKey is SBLCDNDNKPRYDH-BVZFJXPGSA-N. The full InChI is InChI=1S/C25H17Br2NO2S/c26-17-11-9-15(10-12-17)18-13-14-21(23(29)16-5-2-1-3-6-16)31-25(18)22-19(27)7-4-8-20(22)28-24(25)30/h1-12,14,18H,13H2,(H,28,30)/t18-,25-/m0/s1.
What are the key properties of (3S,3'S)-6'-benzoyl-4-bromo-3'-(4-bromophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one?
(3S,3'S)-6'-benzoyl-4-bromo-3'-(4-bromophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one has a molecular weight of 555.29 g/mol, XLogP of 7.05, 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-4-bromo-3'-(4-bromophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one is sourced from PubChem (CID 155542906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).