7-chloro-1-(2-phenylsulfanylethyl)indole-2,3-dione

C16H12ClNO2S — CID 79227870

IUPAC7-chloro-1-(2-phenylsulfanylethyl)indole-2,3-dione
SMILESO=C1C(=O)N(CCSc2ccccc2)c2c(Cl)cccc21
InChIInChI=1S/C16H12ClNO2S/c17-13-8-4-7-12-14(13)18(16(20)15(12)19)9-10-21-11-5-2-1-3-6-11/h1-8H,9-10H2
InChIKeyJPZCPBLSUVLLMG-UHFFFAOYSA-N
MW317.80 g/mol
LogP3.66
Rot. Bonds4

About 7-chloro-1-(2-phenylsulfanylethyl)indole-2,3-dione

7-chloro-1-(2-phenylsulfanylethyl)indole-2,3-dione (PubChem CID 79227870) has the molecular formula C16H12ClNO2S and a molecular weight of 317.80 g/mol. Its IUPAC name is 7-chloro-1-(2-phenylsulfanylethyl)indole-2,3-dione.

Molecular Properties

Compound Name7-chloro-1-(2-phenylsulfanylethyl)indole-2,3-dione
PubChem CID79227870
Molecular FormulaC16H12ClNO2S
Molecular Weight317.80 g/mol
Exact Mass317.03
IUPAC Name7-chloro-1-(2-phenylsulfanylethyl)indole-2,3-dione
SMILESO=C1C(=O)N(CCSc2ccccc2)c2c(Cl)cccc21
InChIInChI=1S/C16H12ClNO2S/c17-13-8-4-7-12-14(13)18(16(20)15(12)19)9-10-21-11-5-2-1-3-6-11/h1-8H,9-10H2
InChIKeyJPZCPBLSUVLLMG-UHFFFAOYSA-N
XLogP3.66
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-(2-phenylsulfanylethyl)indole-2,3-dione?
The IUPAC name of 7-chloro-1-(2-phenylsulfanylethyl)indole-2,3-dione (CID 79227870) is 7-chloro-1-(2-phenylsulfanylethyl)indole-2,3-dione.
What is the SMILES notation for 7-chloro-1-(2-phenylsulfanylethyl)indole-2,3-dione?
The canonical SMILES for 7-chloro-1-(2-phenylsulfanylethyl)indole-2,3-dione is O=C1C(=O)N(CCSc2ccccc2)c2c(Cl)cccc21.
What is the InChIKey of 7-chloro-1-(2-phenylsulfanylethyl)indole-2,3-dione?
The InChIKey is JPZCPBLSUVLLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO2S/c17-13-8-4-7-12-14(13)18(16(20)15(12)19)9-10-21-11-5-2-1-3-6-11/h1-8H,9-10H2.
What are the key properties of 7-chloro-1-(2-phenylsulfanylethyl)indole-2,3-dione?
7-chloro-1-(2-phenylsulfanylethyl)indole-2,3-dione has a molecular weight of 317.80 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-(2-phenylsulfanylethyl)indole-2,3-dione is sourced from PubChem (CID 79227870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).