3-amino-5-bromo-6-(2-methoxyethylsulfanyl)-1,3-dihydroindol-2-one

C11H13BrN2O2S — CID 79345087

IUPAC3-amino-5-bromo-6-(2-methoxyethylsulfanyl)-1,3-dihydroindol-2-one
SMILESCOCCSc1cc2c(cc1Br)C(N)C(=O)N2
InChIInChI=1S/C11H13BrN2O2S/c1-16-2-3-17-9-5-8-6(4-7(9)12)10(13)11(15)14-8/h4-5,10H,2-3,13H2,1H3,(H,14,15)
InChIKeyWCWZMSBPKBFYTM-UHFFFAOYSA-N
MW317.21 g/mol
LogP2.14
Rot. Bonds4

About 3-amino-5-bromo-6-(2-methoxyethylsulfanyl)-1,3-dihydroindol-2-one

3-amino-5-bromo-6-(2-methoxyethylsulfanyl)-1,3-dihydroindol-2-one (PubChem CID 79345087) has the molecular formula C11H13BrN2O2S and a molecular weight of 317.21 g/mol. Its IUPAC name is 3-amino-5-bromo-6-(2-methoxyethylsulfanyl)-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-amino-5-bromo-6-(2-methoxyethylsulfanyl)-1,3-dihydroindol-2-one
PubChem CID79345087
Molecular FormulaC11H13BrN2O2S
Molecular Weight317.21 g/mol
Exact Mass315.99
IUPAC Name3-amino-5-bromo-6-(2-methoxyethylsulfanyl)-1,3-dihydroindol-2-one
SMILESCOCCSc1cc2c(cc1Br)C(N)C(=O)N2
InChIInChI=1S/C11H13BrN2O2S/c1-16-2-3-17-9-5-8-6(4-7(9)12)10(13)11(15)14-8/h4-5,10H,2-3,13H2,1H3,(H,14,15)
InChIKeyWCWZMSBPKBFYTM-UHFFFAOYSA-N
XLogP2.14
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.21
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-bromo-6-(2-methylpropylsulfanyl)-1,3-dihydroindol-2-one
CID 79344004
3-amino-5-bromo-6-methylsulfanyl-1,3-dihydroindol-2-one
CID 79342600
3-amino-5-bromo-6-(1-methoxypropan-2-yloxy)-1,3-dihydroindol-2-one
CID 79343294
3-amino-5-bromo-6-propan-2-yloxy-1,3-dihydroindol-2-one
CID 79343739
3-amino-5-bromo-6-butoxy-1,3-dihydroindol-2-one
CID 79344411
3-amino-5-bromo-6-(3,3,3-trifluoropropoxy)-1,3-dihydroindol-2-one
CID 82955288
3-amino-5-bromo-6-[propan-2-yl(propyl)amino]-1,3-dihydroindol-2-one
CID 79344380
3-amino-5-bromo-6-[methyl(2-methylbutyl)amino]-1,3-dihydroindol-2-one
CID 79345048
3-amino-5-bromo-6-[methyl(2-methylbutan-2-yl)amino]-1,3-dihydroindol-2-one
CID 79342812
3-amino-6-(2-bromophenyl)sulfanyl-5-chloro-1,3-dihydroindol-2-one
CID 79335923
5-bromo-3-hydroxy-6-(3-hydroxy-2-methylpropyl)sulfanyl-1,3-dihydroindol-2-one
CID 79343022
5-bromo-3-(ethylamino)-6-(2-methylpropylsulfanyl)-1,3-dihydroindol-2-one
CID 79344222

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-6-(2-methoxyethylsulfanyl)-1,3-dihydroindol-2-one?
The IUPAC name of 3-amino-5-bromo-6-(2-methoxyethylsulfanyl)-1,3-dihydroindol-2-one (CID 79345087) is 3-amino-5-bromo-6-(2-methoxyethylsulfanyl)-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-amino-5-bromo-6-(2-methoxyethylsulfanyl)-1,3-dihydroindol-2-one?
The canonical SMILES for 3-amino-5-bromo-6-(2-methoxyethylsulfanyl)-1,3-dihydroindol-2-one is COCCSc1cc2c(cc1Br)C(N)C(=O)N2.
What is the InChIKey of 3-amino-5-bromo-6-(2-methoxyethylsulfanyl)-1,3-dihydroindol-2-one?
The InChIKey is WCWZMSBPKBFYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2S/c1-16-2-3-17-9-5-8-6(4-7(9)12)10(13)11(15)14-8/h4-5,10H,2-3,13H2,1H3,(H,14,15).
What are the key properties of 3-amino-5-bromo-6-(2-methoxyethylsulfanyl)-1,3-dihydroindol-2-one?
3-amino-5-bromo-6-(2-methoxyethylsulfanyl)-1,3-dihydroindol-2-one has a molecular weight of 317.21 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-6-(2-methoxyethylsulfanyl)-1,3-dihydroindol-2-one is sourced from PubChem (CID 79345087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).