2-[1-(2-bromo-4-methoxyphenyl)sulfonyl-6-chloroindol-3-yl]oxy-N,N-dimethylethanamine

C19H20BrClN2O4S — CID 68693045

IUPAC2-[1-(2-bromo-4-methoxyphenyl)sulfonyl-6-chloroindol-3-yl]oxy-N,N-dimethylethanamine
SMILESCOc1ccc(S(=O)(=O)n2cc(OCCN(C)C)c3ccc(Cl)cc32)c(Br)c1
InChIInChI=1S/C19H20BrClN2O4S/c1-22(2)8-9-27-18-12-23(17-10-13(21)4-6-15(17)18)28(24,25)19-7-5-14(26-3)11-16(19)20/h4-7,10-12H,8-9H2,1-3H3
InChIKeyXKYQJRAXYSKWQC-UHFFFAOYSA-N
MW487.80 g/mol
LogP4.24
Rot. Bonds7

About 2-[1-(2-bromo-4-methoxyphenyl)sulfonyl-6-chloroindol-3-yl]oxy-N,N-dimethylethanamine

2-[1-(2-bromo-4-methoxyphenyl)sulfonyl-6-chloroindol-3-yl]oxy-N,N-dimethylethanamine (PubChem CID 68693045) has the molecular formula C19H20BrClN2O4S and a molecular weight of 487.80 g/mol. Its IUPAC name is 2-[1-(2-bromo-4-methoxyphenyl)sulfonyl-6-chloroindol-3-yl]oxy-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[1-(2-bromo-4-methoxyphenyl)sulfonyl-6-chloroindol-3-yl]oxy-N,N-dimethylethanamine
PubChem CID68693045
Molecular FormulaC19H20BrClN2O4S
Molecular Weight487.80 g/mol
Exact Mass486.00
IUPAC Name2-[1-(2-bromo-4-methoxyphenyl)sulfonyl-6-chloroindol-3-yl]oxy-N,N-dimethylethanamine
SMILESCOc1ccc(S(=O)(=O)n2cc(OCCN(C)C)c3ccc(Cl)cc32)c(Br)c1
InChIInChI=1S/C19H20BrClN2O4S/c1-22(2)8-9-27-18-12-23(17-10-13(21)4-6-15(17)18)28(24,25)19-7-5-14(26-3)11-16(19)20/h4-7,10-12H,8-9H2,1-3H3
InChIKeyXKYQJRAXYSKWQC-UHFFFAOYSA-N
XLogP4.24
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.80
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromo-4-methoxyphenyl)sulfonyl-6-chloroindol-3-yl]oxy-N,N-dimethylethanamine?
The IUPAC name of 2-[1-(2-bromo-4-methoxyphenyl)sulfonyl-6-chloroindol-3-yl]oxy-N,N-dimethylethanamine (CID 68693045) is 2-[1-(2-bromo-4-methoxyphenyl)sulfonyl-6-chloroindol-3-yl]oxy-N,N-dimethylethanamine.
What is the SMILES notation for 2-[1-(2-bromo-4-methoxyphenyl)sulfonyl-6-chloroindol-3-yl]oxy-N,N-dimethylethanamine?
The canonical SMILES for 2-[1-(2-bromo-4-methoxyphenyl)sulfonyl-6-chloroindol-3-yl]oxy-N,N-dimethylethanamine is COc1ccc(S(=O)(=O)n2cc(OCCN(C)C)c3ccc(Cl)cc32)c(Br)c1.
What is the InChIKey of 2-[1-(2-bromo-4-methoxyphenyl)sulfonyl-6-chloroindol-3-yl]oxy-N,N-dimethylethanamine?
The InChIKey is XKYQJRAXYSKWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrClN2O4S/c1-22(2)8-9-27-18-12-23(17-10-13(21)4-6-15(17)18)28(24,25)19-7-5-14(26-3)11-16(19)20/h4-7,10-12H,8-9H2,1-3H3.
What are the key properties of 2-[1-(2-bromo-4-methoxyphenyl)sulfonyl-6-chloroindol-3-yl]oxy-N,N-dimethylethanamine?
2-[1-(2-bromo-4-methoxyphenyl)sulfonyl-6-chloroindol-3-yl]oxy-N,N-dimethylethanamine has a molecular weight of 487.80 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromo-4-methoxyphenyl)sulfonyl-6-chloroindol-3-yl]oxy-N,N-dimethylethanamine is sourced from PubChem (CID 68693045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).