2-[1-(2-bromophenyl)sulfonyl-5,7-dichloro-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine

C24H21BrCl2N2O3S — CID 68690574

IUPAC2-[1-(2-bromophenyl)sulfonyl-5,7-dichloro-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine
SMILESCN(C)CCOc1c(-c2ccccc2)n(S(=O)(=O)c2ccccc2Br)c2c(Cl)cc(Cl)cc12
InChIInChI=1S/C24H21BrCl2N2O3S/c1-28(2)12-13-32-24-18-14-17(26)15-20(27)23(18)29(22(24)16-8-4-3-5-9-16)33(30,31)21-11-7-6-10-19(21)25/h3-11,14-15H,12-13H2,1-2H3
InChIKeyZQEJNYKZTFAXCA-UHFFFAOYSA-N
MW568.32 g/mol
LogP6.55
Rot. Bonds7

About 2-[1-(2-bromophenyl)sulfonyl-5,7-dichloro-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine

2-[1-(2-bromophenyl)sulfonyl-5,7-dichloro-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine (PubChem CID 68690574) has the molecular formula C24H21BrCl2N2O3S and a molecular weight of 568.32 g/mol. Its IUPAC name is 2-[1-(2-bromophenyl)sulfonyl-5,7-dichloro-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[1-(2-bromophenyl)sulfonyl-5,7-dichloro-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine
PubChem CID68690574
Molecular FormulaC24H21BrCl2N2O3S
Molecular Weight568.32 g/mol
Exact Mass565.98
IUPAC Name2-[1-(2-bromophenyl)sulfonyl-5,7-dichloro-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine
SMILESCN(C)CCOc1c(-c2ccccc2)n(S(=O)(=O)c2ccccc2Br)c2c(Cl)cc(Cl)cc12
InChIInChI=1S/C24H21BrCl2N2O3S/c1-28(2)12-13-32-24-18-14-17(26)15-20(27)23(18)29(22(24)16-8-4-3-5-9-16)33(30,31)21-11-7-6-10-19(21)25/h3-11,14-15H,12-13H2,1-2H3
InChIKeyZQEJNYKZTFAXCA-UHFFFAOYSA-N
XLogP6.55
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.32
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromophenyl)sulfonyl-5,7-dichloro-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine?
The IUPAC name of 2-[1-(2-bromophenyl)sulfonyl-5,7-dichloro-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine (CID 68690574) is 2-[1-(2-bromophenyl)sulfonyl-5,7-dichloro-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine.
What is the SMILES notation for 2-[1-(2-bromophenyl)sulfonyl-5,7-dichloro-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine?
The canonical SMILES for 2-[1-(2-bromophenyl)sulfonyl-5,7-dichloro-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine is CN(C)CCOc1c(-c2ccccc2)n(S(=O)(=O)c2ccccc2Br)c2c(Cl)cc(Cl)cc12.
What is the InChIKey of 2-[1-(2-bromophenyl)sulfonyl-5,7-dichloro-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine?
The InChIKey is ZQEJNYKZTFAXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrCl2N2O3S/c1-28(2)12-13-32-24-18-14-17(26)15-20(27)23(18)29(22(24)16-8-4-3-5-9-16)33(30,31)21-11-7-6-10-19(21)25/h3-11,14-15H,12-13H2,1-2H3.
What are the key properties of 2-[1-(2-bromophenyl)sulfonyl-5,7-dichloro-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine?
2-[1-(2-bromophenyl)sulfonyl-5,7-dichloro-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine has a molecular weight of 568.32 g/mol, XLogP of 6.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromophenyl)sulfonyl-5,7-dichloro-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine is sourced from PubChem (CID 68690574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).