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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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).