2-[5-bromo-1-(2-bromo-4-methoxyphenyl)sulfonylindol-3-yl]oxy-N,N-dimethylethanamine

C19H20Br2N2O4S — CID 10482178

IUPAC2-[5-bromo-1-(2-bromo-4-methoxyphenyl)sulfonylindol-3-yl]oxy-N,N-dimethylethanamine
SMILESCOc1ccc(S(=O)(=O)n2cc(OCCN(C)C)c3cc(Br)ccc32)c(Br)c1
InChIInChI=1S/C19H20Br2N2O4S/c1-22(2)8-9-27-18-12-23(17-6-4-13(20)10-15(17)18)28(24,25)19-7-5-14(26-3)11-16(19)21/h4-7,10-12H,8-9H2,1-3H3
InChIKeySRMOZYUGPRUDHT-UHFFFAOYSA-N
MW532.25 g/mol
LogP4.35
Rot. Bonds7

About 2-[5-bromo-1-(2-bromo-4-methoxyphenyl)sulfonylindol-3-yl]oxy-N,N-dimethylethanamine

2-[5-bromo-1-(2-bromo-4-methoxyphenyl)sulfonylindol-3-yl]oxy-N,N-dimethylethanamine (PubChem CID 10482178) has the molecular formula C19H20Br2N2O4S and a molecular weight of 532.25 g/mol. Its IUPAC name is 2-[5-bromo-1-(2-bromo-4-methoxyphenyl)sulfonylindol-3-yl]oxy-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[5-bromo-1-(2-bromo-4-methoxyphenyl)sulfonylindol-3-yl]oxy-N,N-dimethylethanamine
PubChem CID10482178
Molecular FormulaC19H20Br2N2O4S
Molecular Weight532.25 g/mol
Exact Mass529.95
IUPAC Name2-[5-bromo-1-(2-bromo-4-methoxyphenyl)sulfonylindol-3-yl]oxy-N,N-dimethylethanamine
SMILESCOc1ccc(S(=O)(=O)n2cc(OCCN(C)C)c3cc(Br)ccc32)c(Br)c1
InChIInChI=1S/C19H20Br2N2O4S/c1-22(2)8-9-27-18-12-23(17-6-4-13(20)10-15(17)18)28(24,25)19-7-5-14(26-3)11-16(19)21/h4-7,10-12H,8-9H2,1-3H3
InChIKeySRMOZYUGPRUDHT-UHFFFAOYSA-N
XLogP4.35
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.25
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-1-(2-bromo-4-methoxyphenyl)sulfonylindol-3-yl]oxy-N,N-dimethylethanamine?
The IUPAC name of 2-[5-bromo-1-(2-bromo-4-methoxyphenyl)sulfonylindol-3-yl]oxy-N,N-dimethylethanamine (CID 10482178) is 2-[5-bromo-1-(2-bromo-4-methoxyphenyl)sulfonylindol-3-yl]oxy-N,N-dimethylethanamine.
What is the SMILES notation for 2-[5-bromo-1-(2-bromo-4-methoxyphenyl)sulfonylindol-3-yl]oxy-N,N-dimethylethanamine?
The canonical SMILES for 2-[5-bromo-1-(2-bromo-4-methoxyphenyl)sulfonylindol-3-yl]oxy-N,N-dimethylethanamine is COc1ccc(S(=O)(=O)n2cc(OCCN(C)C)c3cc(Br)ccc32)c(Br)c1.
What is the InChIKey of 2-[5-bromo-1-(2-bromo-4-methoxyphenyl)sulfonylindol-3-yl]oxy-N,N-dimethylethanamine?
The InChIKey is SRMOZYUGPRUDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Br2N2O4S/c1-22(2)8-9-27-18-12-23(17-6-4-13(20)10-15(17)18)28(24,25)19-7-5-14(26-3)11-16(19)21/h4-7,10-12H,8-9H2,1-3H3.
What are the key properties of 2-[5-bromo-1-(2-bromo-4-methoxyphenyl)sulfonylindol-3-yl]oxy-N,N-dimethylethanamine?
2-[5-bromo-1-(2-bromo-4-methoxyphenyl)sulfonylindol-3-yl]oxy-N,N-dimethylethanamine has a molecular weight of 532.25 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-1-(2-bromo-4-methoxyphenyl)sulfonylindol-3-yl]oxy-N,N-dimethylethanamine is sourced from PubChem (CID 10482178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).