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

C25H17Br2NO2S — CID 155552198

IUPAC(3S,3'S)-4-bromo-6'-(4-bromobenzoyl)-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one
SMILESO=C(C1=CC[C@@H](c2ccccc2)[C@@]2(S1)C(=O)Nc1cccc(Br)c12)c1ccc(Br)cc1
InChIInChI=1S/C25H17Br2NO2S/c26-17-11-9-16(10-12-17)23(29)21-14-13-18(15-5-2-1-3-6-15)25(31-21)22-19(27)7-4-8-20(22)28-24(25)30/h1-12,14,18H,13H2,(H,28,30)/t18-,25-/m0/s1
InChIKeyVBJOMLYXLSEBMU-BVZFJXPGSA-N
MW555.29 g/mol
LogP7.05
Rot. Bonds3

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

(3S,3'S)-4-bromo-6'-(4-bromobenzoyl)-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one (PubChem CID 155552198) has the molecular formula C25H17Br2NO2S and a molecular weight of 555.29 g/mol. Its IUPAC name is (3S,3'S)-4-bromo-6'-(4-bromobenzoyl)-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one.

Molecular Properties

Compound Name(3S,3'S)-4-bromo-6'-(4-bromobenzoyl)-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one
PubChem CID155552198
Molecular FormulaC25H17Br2NO2S
Molecular Weight555.29 g/mol
Exact Mass552.93
IUPAC Name(3S,3'S)-4-bromo-6'-(4-bromobenzoyl)-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one
SMILESO=C(C1=CC[C@@H](c2ccccc2)[C@@]2(S1)C(=O)Nc1cccc(Br)c12)c1ccc(Br)cc1
InChIInChI=1S/C25H17Br2NO2S/c26-17-11-9-16(10-12-17)23(29)21-14-13-18(15-5-2-1-3-6-15)25(31-21)22-19(27)7-4-8-20(22)28-24(25)30/h1-12,14,18H,13H2,(H,28,30)/t18-,25-/m0/s1
InChIKeyVBJOMLYXLSEBMU-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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Frequently Asked Questions

What is the IUPAC name of (3S,3'S)-4-bromo-6'-(4-bromobenzoyl)-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one?
The IUPAC name of (3S,3'S)-4-bromo-6'-(4-bromobenzoyl)-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one (CID 155552198) is (3S,3'S)-4-bromo-6'-(4-bromobenzoyl)-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one.
What is the SMILES notation for (3S,3'S)-4-bromo-6'-(4-bromobenzoyl)-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one?
The canonical SMILES for (3S,3'S)-4-bromo-6'-(4-bromobenzoyl)-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one is O=C(C1=CC[C@@H](c2ccccc2)[C@@]2(S1)C(=O)Nc1cccc(Br)c12)c1ccc(Br)cc1.
What is the InChIKey of (3S,3'S)-4-bromo-6'-(4-bromobenzoyl)-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one?
The InChIKey is VBJOMLYXLSEBMU-BVZFJXPGSA-N. The full InChI is InChI=1S/C25H17Br2NO2S/c26-17-11-9-16(10-12-17)23(29)21-14-13-18(15-5-2-1-3-6-15)25(31-21)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)-4-bromo-6'-(4-bromobenzoyl)-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one?
(3S,3'S)-4-bromo-6'-(4-bromobenzoyl)-3'-phenylspiro[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)-4-bromo-6'-(4-bromobenzoyl)-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one is sourced from PubChem (CID 155552198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).