6-bromospiro[1,2-dihydroindole-3,3'-thietane];6-bromospiro[1H-indole-3,3'-thietane]-2-one

C20H18Br2N2OS2 — CID 161103439

IUPAC6-bromospiro[1,2-dihydroindole-3,3'-thietane];6-bromospiro[1H-indole-3,3'-thietane]-2-one
SMILESBrc1ccc2c(c1)NCC21CSC1.O=C1Nc2cc(Br)ccc2C12CSC2
InChIInChI=1S/C10H8BrNOS.C10H10BrNS/c11-6-1-2-7-8(3-6)12-9(13)10(7)4-14-5-10;11-7-1-2-8-9(3-7)12-4-10(8)5-13-6-10/h1-3H,4-5H2,(H,12,13);1-3,12H,4-6H2
InChIKeyUISUDKCMSQLPQR-UHFFFAOYSA-N
MW526.32 g/mol
LogP5.24
Rot. Bonds

About 6-bromospiro[1,2-dihydroindole-3,3'-thietane];6-bromospiro[1H-indole-3,3'-thietane]-2-one

6-bromospiro[1,2-dihydroindole-3,3'-thietane];6-bromospiro[1H-indole-3,3'-thietane]-2-one (PubChem CID 161103439) has the molecular formula C20H18Br2N2OS2 and a molecular weight of 526.32 g/mol. Its IUPAC name is 6-bromospiro[1,2-dihydroindole-3,3'-thietane];6-bromospiro[1H-indole-3,3'-thietane]-2-one.

Molecular Properties

Compound Name6-bromospiro[1,2-dihydroindole-3,3'-thietane];6-bromospiro[1H-indole-3,3'-thietane]-2-one
PubChem CID161103439
Molecular FormulaC20H18Br2N2OS2
Molecular Weight526.32 g/mol
Exact Mass523.92
IUPAC Name6-bromospiro[1,2-dihydroindole-3,3'-thietane];6-bromospiro[1H-indole-3,3'-thietane]-2-one
SMILESBrc1ccc2c(c1)NCC21CSC1.O=C1Nc2cc(Br)ccc2C12CSC2
InChIInChI=1S/C10H8BrNOS.C10H10BrNS/c11-6-1-2-7-8(3-6)12-9(13)10(7)4-14-5-10;11-7-1-2-8-9(3-7)12-4-10(8)5-13-6-10/h1-3H,4-5H2,(H,12,13);1-3,12H,4-6H2
InChIKeyUISUDKCMSQLPQR-UHFFFAOYSA-N
XLogP5.24
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.32
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromospiro[1,2-dihydroindole-3,1'-cyclohexane]
CID 115049494
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5-bromospiro[1H-indole-3,1'-cyclobutane]-2-one;ethane
CID 145209276
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CID 155891599
6-bromospiro[2,3-dihydroisoquinoline-4,3'-oxetane]-1-one
CID 163371704
7-bromo-3,3-dimethyl-2,5-dihydro-1,5-benzothiazepin-4-one
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CID 1262495
6-fluorospiro[1H-indole-3,1'-cyclopropane]-2-one
CID 72698788
benzyl 6-bromospiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate
CID 22490355

Frequently Asked Questions

What is the IUPAC name of 6-bromospiro[1,2-dihydroindole-3,3'-thietane];6-bromospiro[1H-indole-3,3'-thietane]-2-one?
The IUPAC name of 6-bromospiro[1,2-dihydroindole-3,3'-thietane];6-bromospiro[1H-indole-3,3'-thietane]-2-one (CID 161103439) is 6-bromospiro[1,2-dihydroindole-3,3'-thietane];6-bromospiro[1H-indole-3,3'-thietane]-2-one.
What is the SMILES notation for 6-bromospiro[1,2-dihydroindole-3,3'-thietane];6-bromospiro[1H-indole-3,3'-thietane]-2-one?
The canonical SMILES for 6-bromospiro[1,2-dihydroindole-3,3'-thietane];6-bromospiro[1H-indole-3,3'-thietane]-2-one is Brc1ccc2c(c1)NCC21CSC1.O=C1Nc2cc(Br)ccc2C12CSC2.
What is the InChIKey of 6-bromospiro[1,2-dihydroindole-3,3'-thietane];6-bromospiro[1H-indole-3,3'-thietane]-2-one?
The InChIKey is UISUDKCMSQLPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNOS.C10H10BrNS/c11-6-1-2-7-8(3-6)12-9(13)10(7)4-14-5-10;11-7-1-2-8-9(3-7)12-4-10(8)5-13-6-10/h1-3H,4-5H2,(H,12,13);1-3,12H,4-6H2.
What are the key properties of 6-bromospiro[1,2-dihydroindole-3,3'-thietane];6-bromospiro[1H-indole-3,3'-thietane]-2-one?
6-bromospiro[1,2-dihydroindole-3,3'-thietane];6-bromospiro[1H-indole-3,3'-thietane]-2-one has a molecular weight of 526.32 g/mol, XLogP of 5.24, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromospiro[1,2-dihydroindole-3,3'-thietane];6-bromospiro[1H-indole-3,3'-thietane]-2-one is sourced from PubChem (CID 161103439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).