8'-chloro-4'-phenylspiro[1H-indole-3,2'-5H-1,5-benzothiazepine]-2-one

C22H15ClN2OS — CID 11025587

IUPAC8'-chloro-4'-phenylspiro[1H-indole-3,2'-5H-1,5-benzothiazepine]-2-one
SMILESO=C1Nc2ccccc2C12C=C(c1ccccc1)Nc1ccc(Cl)cc1S2
InChIInChI=1S/C22H15ClN2OS/c23-15-10-11-18-20(12-15)27-22(13-19(24-18)14-6-2-1-3-7-14)16-8-4-5-9-17(16)25-21(22)26/h1-13,24H,(H,25,26)
InChIKeyKSJZBEZYFFLAOP-UHFFFAOYSA-N
MW390.90 g/mol
LogP5.75
Rot. Bonds1

About 8'-chloro-4'-phenylspiro[1H-indole-3,2'-5H-1,5-benzothiazepine]-2-one

8'-chloro-4'-phenylspiro[1H-indole-3,2'-5H-1,5-benzothiazepine]-2-one (PubChem CID 11025587) has the molecular formula C22H15ClN2OS and a molecular weight of 390.90 g/mol. Its IUPAC name is 8'-chloro-4'-phenylspiro[1H-indole-3,2'-5H-1,5-benzothiazepine]-2-one.

Molecular Properties

Compound Name8'-chloro-4'-phenylspiro[1H-indole-3,2'-5H-1,5-benzothiazepine]-2-one
PubChem CID11025587
Molecular FormulaC22H15ClN2OS
Molecular Weight390.90 g/mol
Exact Mass390.06
IUPAC Name8'-chloro-4'-phenylspiro[1H-indole-3,2'-5H-1,5-benzothiazepine]-2-one
SMILESO=C1Nc2ccccc2C12C=C(c1ccccc1)Nc1ccc(Cl)cc1S2
InChIInChI=1S/C22H15ClN2OS/c23-15-10-11-18-20(12-15)27-22(13-19(24-18)14-6-2-1-3-7-14)16-8-4-5-9-17(16)25-21(22)26/h1-13,24H,(H,25,26)
InChIKeyKSJZBEZYFFLAOP-UHFFFAOYSA-N
XLogP5.75
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.90
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

7'-chloro-4'-(4-fluorophenyl)spiro[1H-indole-3,2'-5H-1,5-benzothiazepine]-2-one
CID 24776207
3,3-dichloro-1H-indol-2-one
CID 719018
(3S)-3-amino-5-chloro-3-(hydroxymethyl)-1H-indol-2-one
CID 130804081
5-chloro-3-diphenylphosphoryl-3-hydroxy-1H-indol-2-one
CID 138968426
3'-benzyl-5-chlorospiro[1H-indole-3,5'-imidazolidine]-2,2',4'-trione
CID 58017128
5-chloro-3-(2-chlorophenyl)-3-[2-(diethylamino)ethylamino]-1H-indol-2-one
CID 19076397
3,7-dichloro-10H-phenothiazine;hydrochloride
CID 135325177
5-chloro-3-(2-chlorophenyl)-3-[2-[di(propan-2-yl)amino]ethylamino]-1H-indol-2-one
CID 19076494
3'-(4-chlorophenyl)-5'-phenylspiro[1H-indole-3,7'-[1,3]thiazolo[3,2-a]pyrimidine]-2-one
CID 71745723
1'-benzyl-5-chlorospiro[1H-indole-3,4'-piperidine]-2-one
CID 86180111
5-chloro-2,5'-dioxo-3'-phenylspiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid
CID 45494095
5-chloro-3-ethyl-3-hydroxy-1H-indol-2-one
CID 159617645

Frequently Asked Questions

What is the IUPAC name of 8'-chloro-4'-phenylspiro[1H-indole-3,2'-5H-1,5-benzothiazepine]-2-one?
The IUPAC name of 8'-chloro-4'-phenylspiro[1H-indole-3,2'-5H-1,5-benzothiazepine]-2-one (CID 11025587) is 8'-chloro-4'-phenylspiro[1H-indole-3,2'-5H-1,5-benzothiazepine]-2-one.
What is the SMILES notation for 8'-chloro-4'-phenylspiro[1H-indole-3,2'-5H-1,5-benzothiazepine]-2-one?
The canonical SMILES for 8'-chloro-4'-phenylspiro[1H-indole-3,2'-5H-1,5-benzothiazepine]-2-one is O=C1Nc2ccccc2C12C=C(c1ccccc1)Nc1ccc(Cl)cc1S2.
What is the InChIKey of 8'-chloro-4'-phenylspiro[1H-indole-3,2'-5H-1,5-benzothiazepine]-2-one?
The InChIKey is KSJZBEZYFFLAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2OS/c23-15-10-11-18-20(12-15)27-22(13-19(24-18)14-6-2-1-3-7-14)16-8-4-5-9-17(16)25-21(22)26/h1-13,24H,(H,25,26).
What are the key properties of 8'-chloro-4'-phenylspiro[1H-indole-3,2'-5H-1,5-benzothiazepine]-2-one?
8'-chloro-4'-phenylspiro[1H-indole-3,2'-5H-1,5-benzothiazepine]-2-one has a molecular weight of 390.90 g/mol, XLogP of 5.75, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8'-chloro-4'-phenylspiro[1H-indole-3,2'-5H-1,5-benzothiazepine]-2-one is sourced from PubChem (CID 11025587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).