5-chloro-6-[2-(diethylamino)ethylsulfanyl]-1H-indole-2,3-dione

C14H17ClN2O2S — CID 79336168

IUPAC5-chloro-6-[2-(diethylamino)ethylsulfanyl]-1H-indole-2,3-dione
SMILESCCN(CC)CCSc1cc2c(cc1Cl)C(=O)C(=O)N2
InChIInChI=1S/C14H17ClN2O2S/c1-3-17(4-2)5-6-20-12-8-11-9(7-10(12)15)13(18)14(19)16-11/h7-8H,3-6H2,1-2H3,(H,16,18,19)
InChIKeyRKNSCNYGQHYDQD-UHFFFAOYSA-N
MW312.82 g/mol
LogP2.91
Rot. Bonds6

About 5-chloro-6-[2-(diethylamino)ethylsulfanyl]-1H-indole-2,3-dione

5-chloro-6-[2-(diethylamino)ethylsulfanyl]-1H-indole-2,3-dione (PubChem CID 79336168) has the molecular formula C14H17ClN2O2S and a molecular weight of 312.82 g/mol. Its IUPAC name is 5-chloro-6-[2-(diethylamino)ethylsulfanyl]-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-chloro-6-[2-(diethylamino)ethylsulfanyl]-1H-indole-2,3-dione
PubChem CID79336168
Molecular FormulaC14H17ClN2O2S
Molecular Weight312.82 g/mol
Exact Mass312.07
IUPAC Name5-chloro-6-[2-(diethylamino)ethylsulfanyl]-1H-indole-2,3-dione
SMILESCCN(CC)CCSc1cc2c(cc1Cl)C(=O)C(=O)N2
InChIInChI=1S/C14H17ClN2O2S/c1-3-17(4-2)5-6-20-12-8-11-9(7-10(12)15)13(18)14(19)16-11/h7-8H,3-6H2,1-2H3,(H,16,18,19)
InChIKeyRKNSCNYGQHYDQD-UHFFFAOYSA-N
XLogP2.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-chloro-6-[2-(diethylamino)ethylsulfanyl]-1H-indole-2,3-dione?
The IUPAC name of 5-chloro-6-[2-(diethylamino)ethylsulfanyl]-1H-indole-2,3-dione (CID 79336168) is 5-chloro-6-[2-(diethylamino)ethylsulfanyl]-1H-indole-2,3-dione.
What is the SMILES notation for 5-chloro-6-[2-(diethylamino)ethylsulfanyl]-1H-indole-2,3-dione?
The canonical SMILES for 5-chloro-6-[2-(diethylamino)ethylsulfanyl]-1H-indole-2,3-dione is CCN(CC)CCSc1cc2c(cc1Cl)C(=O)C(=O)N2.
What is the InChIKey of 5-chloro-6-[2-(diethylamino)ethylsulfanyl]-1H-indole-2,3-dione?
The InChIKey is RKNSCNYGQHYDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2S/c1-3-17(4-2)5-6-20-12-8-11-9(7-10(12)15)13(18)14(19)16-11/h7-8H,3-6H2,1-2H3,(H,16,18,19).
What are the key properties of 5-chloro-6-[2-(diethylamino)ethylsulfanyl]-1H-indole-2,3-dione?
5-chloro-6-[2-(diethylamino)ethylsulfanyl]-1H-indole-2,3-dione has a molecular weight of 312.82 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[2-(diethylamino)ethylsulfanyl]-1H-indole-2,3-dione is sourced from PubChem (CID 79336168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).