6-butylsulfanyl-5-chloro-3-(ethylamino)-1,3-dihydroindol-2-one

C14H19ClN2OS — CID 79336338

IUPAC6-butylsulfanyl-5-chloro-3-(ethylamino)-1,3-dihydroindol-2-one
SMILESCCCCSc1cc2c(cc1Cl)C(NCC)C(=O)N2
InChIInChI=1S/C14H19ClN2OS/c1-3-5-6-19-12-8-11-9(7-10(12)15)13(16-4-2)14(18)17-11/h7-8,13,16H,3-6H2,1-2H3,(H,17,18)
InChIKeyRDAIRUVAPCWPMP-UHFFFAOYSA-N
MW298.84 g/mol
LogP3.83
Rot. Bonds6

About 6-butylsulfanyl-5-chloro-3-(ethylamino)-1,3-dihydroindol-2-one

6-butylsulfanyl-5-chloro-3-(ethylamino)-1,3-dihydroindol-2-one (PubChem CID 79336338) has the molecular formula C14H19ClN2OS and a molecular weight of 298.84 g/mol. Its IUPAC name is 6-butylsulfanyl-5-chloro-3-(ethylamino)-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name6-butylsulfanyl-5-chloro-3-(ethylamino)-1,3-dihydroindol-2-one
PubChem CID79336338
Molecular FormulaC14H19ClN2OS
Molecular Weight298.84 g/mol
Exact Mass298.09
IUPAC Name6-butylsulfanyl-5-chloro-3-(ethylamino)-1,3-dihydroindol-2-one
SMILESCCCCSc1cc2c(cc1Cl)C(NCC)C(=O)N2
InChIInChI=1S/C14H19ClN2OS/c1-3-5-6-19-12-8-11-9(7-10(12)15)13(16-4-2)14(18)17-11/h7-8,13,16H,3-6H2,1-2H3,(H,17,18)
InChIKeyRDAIRUVAPCWPMP-UHFFFAOYSA-N
XLogP3.83
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.84
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-butylsulfanyl-5-chloro-3-(ethylamino)-1,3-dihydroindol-2-one?
The IUPAC name of 6-butylsulfanyl-5-chloro-3-(ethylamino)-1,3-dihydroindol-2-one (CID 79336338) is 6-butylsulfanyl-5-chloro-3-(ethylamino)-1,3-dihydroindol-2-one.
What is the SMILES notation for 6-butylsulfanyl-5-chloro-3-(ethylamino)-1,3-dihydroindol-2-one?
The canonical SMILES for 6-butylsulfanyl-5-chloro-3-(ethylamino)-1,3-dihydroindol-2-one is CCCCSc1cc2c(cc1Cl)C(NCC)C(=O)N2.
What is the InChIKey of 6-butylsulfanyl-5-chloro-3-(ethylamino)-1,3-dihydroindol-2-one?
The InChIKey is RDAIRUVAPCWPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2OS/c1-3-5-6-19-12-8-11-9(7-10(12)15)13(16-4-2)14(18)17-11/h7-8,13,16H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 6-butylsulfanyl-5-chloro-3-(ethylamino)-1,3-dihydroindol-2-one?
6-butylsulfanyl-5-chloro-3-(ethylamino)-1,3-dihydroindol-2-one has a molecular weight of 298.84 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butylsulfanyl-5-chloro-3-(ethylamino)-1,3-dihydroindol-2-one is sourced from PubChem (CID 79336338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).