methyl 2-[6-bromo-3-[2-(dimethylaminosulfanylamino)ethyl]indol-1-yl]acetate

C15H20BrN3O2S — CID 166912125

IUPACmethyl 2-[6-bromo-3-[2-(dimethylaminosulfanylamino)ethyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(CCNSN(C)C)c2ccc(Br)cc21
InChIInChI=1S/C15H20BrN3O2S/c1-18(2)22-17-7-6-11-9-19(10-15(20)21-3)14-8-12(16)4-5-13(11)14/h4-5,8-9,17H,6-7,10H2,1-3H3
InChIKeyUPRDNWINTHQOAT-UHFFFAOYSA-N
MW386.32 g/mol
LogP2.83
Rot. Bonds7

About methyl 2-[6-bromo-3-[2-(dimethylaminosulfanylamino)ethyl]indol-1-yl]acetate

methyl 2-[6-bromo-3-[2-(dimethylaminosulfanylamino)ethyl]indol-1-yl]acetate (PubChem CID 166912125) has the molecular formula C15H20BrN3O2S and a molecular weight of 386.32 g/mol. Its IUPAC name is methyl 2-[6-bromo-3-[2-(dimethylaminosulfanylamino)ethyl]indol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-bromo-3-[2-(dimethylaminosulfanylamino)ethyl]indol-1-yl]acetate
PubChem CID166912125
Molecular FormulaC15H20BrN3O2S
Molecular Weight386.32 g/mol
Exact Mass385.05
IUPAC Namemethyl 2-[6-bromo-3-[2-(dimethylaminosulfanylamino)ethyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(CCNSN(C)C)c2ccc(Br)cc21
InChIInChI=1S/C15H20BrN3O2S/c1-18(2)22-17-7-6-11-9-19(10-15(20)21-3)14-8-12(16)4-5-13(11)14/h4-5,8-9,17H,6-7,10H2,1-3H3
InChIKeyUPRDNWINTHQOAT-UHFFFAOYSA-N
XLogP2.83
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.32
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[5-bromo-3-(3-hydroxypropyl)indol-1-yl]acetate
CID 83946726
2-[6-bromo-3-[2-(dimethylsulfamoylamino)ethyl]indol-1-yl]-N,N-dimethylacetamide
CID 166912138
N-(dimethylaminosulfanyl)-2-[6-(4-methylphenyl)-1-(2-methylpropyl)indol-3-yl]ethanamine
CID 166910851
N-(dimethylaminosulfanyl)-2-[6-(3-methoxyphenyl)-1-(2-methylpropyl)indol-3-yl]ethanamine
CID 166912168
3-(6-bromo-1-ethylindol-3-yl)propanoic acid
CID 117122264
2-[6-(benzhydrylideneamino)-1-(2-methylpropyl)indol-3-yl]-N-(dimethylaminosulfanyl)ethanamine
CID 166910660
6-bromo-3-[2-(dimethylsulfamoylamino)ethyl]-1-(2,2,2-trifluoroethyl)indole
CID 166911695
N-(dimethylaminosulfanyl)-2-[1-(2-methylpropyl)-6-[4-(trifluoromethoxy)phenyl]indol-3-yl]ethanamine
CID 166911999
6-bromo-3-[2-(dimethylsulfamoylamino)ethyl]-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]indole
CID 166910904
tert-butyl N-[2-[6-bromo-1-[2-(dimethylamino)-2-oxoethyl]indol-3-yl]ethyl]-N-(dimethylsulfamoyl)carbamate
CID 169304517
2-[1-[(2,4-difluorophenyl)methyl]-6-pyridin-4-ylindol-3-yl]-N-(dimethylaminosulfanyl)ethanamine
CID 166911390
2-(6-bromo-3-ethylindol-1-yl)ethanol
CID 83946660

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-bromo-3-[2-(dimethylaminosulfanylamino)ethyl]indol-1-yl]acetate?
The IUPAC name of methyl 2-[6-bromo-3-[2-(dimethylaminosulfanylamino)ethyl]indol-1-yl]acetate (CID 166912125) is methyl 2-[6-bromo-3-[2-(dimethylaminosulfanylamino)ethyl]indol-1-yl]acetate.
What is the SMILES notation for methyl 2-[6-bromo-3-[2-(dimethylaminosulfanylamino)ethyl]indol-1-yl]acetate?
The canonical SMILES for methyl 2-[6-bromo-3-[2-(dimethylaminosulfanylamino)ethyl]indol-1-yl]acetate is COC(=O)Cn1cc(CCNSN(C)C)c2ccc(Br)cc21.
What is the InChIKey of methyl 2-[6-bromo-3-[2-(dimethylaminosulfanylamino)ethyl]indol-1-yl]acetate?
The InChIKey is UPRDNWINTHQOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O2S/c1-18(2)22-17-7-6-11-9-19(10-15(20)21-3)14-8-12(16)4-5-13(11)14/h4-5,8-9,17H,6-7,10H2,1-3H3.
What are the key properties of methyl 2-[6-bromo-3-[2-(dimethylaminosulfanylamino)ethyl]indol-1-yl]acetate?
methyl 2-[6-bromo-3-[2-(dimethylaminosulfanylamino)ethyl]indol-1-yl]acetate has a molecular weight of 386.32 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-bromo-3-[2-(dimethylaminosulfanylamino)ethyl]indol-1-yl]acetate is sourced from PubChem (CID 166912125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).