2-[1-(4-bromophenyl)sulfonyl-6-chloro-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine

C24H22BrClN2O3S — CID 68690106

IUPAC2-[1-(4-bromophenyl)sulfonyl-6-chloro-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine
SMILESCN(C)CCOc1c(-c2ccccc2)n(S(=O)(=O)c2ccc(Br)cc2)c2cc(Cl)ccc12
InChIInChI=1S/C24H22BrClN2O3S/c1-27(2)14-15-31-24-21-13-10-19(26)16-22(21)28(23(24)17-6-4-3-5-7-17)32(29,30)20-11-8-18(25)9-12-20/h3-13,16H,14-15H2,1-2H3
InChIKeyCQKRVZGNRRNANY-UHFFFAOYSA-N
MW533.88 g/mol
LogP5.90
Rot. Bonds7

About 2-[1-(4-bromophenyl)sulfonyl-6-chloro-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine

2-[1-(4-bromophenyl)sulfonyl-6-chloro-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine (PubChem CID 68690106) has the molecular formula C24H22BrClN2O3S and a molecular weight of 533.88 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)sulfonyl-6-chloro-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)sulfonyl-6-chloro-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine
PubChem CID68690106
Molecular FormulaC24H22BrClN2O3S
Molecular Weight533.88 g/mol
Exact Mass532.02
IUPAC Name2-[1-(4-bromophenyl)sulfonyl-6-chloro-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine
SMILESCN(C)CCOc1c(-c2ccccc2)n(S(=O)(=O)c2ccc(Br)cc2)c2cc(Cl)ccc12
InChIInChI=1S/C24H22BrClN2O3S/c1-27(2)14-15-31-24-21-13-10-19(26)16-22(21)28(23(24)17-6-4-3-5-7-17)32(29,30)20-11-8-18(25)9-12-20/h3-13,16H,14-15H2,1-2H3
InChIKeyCQKRVZGNRRNANY-UHFFFAOYSA-N
XLogP5.90
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.88
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)sulfonyl-6-chloro-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine?
The IUPAC name of 2-[1-(4-bromophenyl)sulfonyl-6-chloro-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine (CID 68690106) is 2-[1-(4-bromophenyl)sulfonyl-6-chloro-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine.
What is the SMILES notation for 2-[1-(4-bromophenyl)sulfonyl-6-chloro-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine?
The canonical SMILES for 2-[1-(4-bromophenyl)sulfonyl-6-chloro-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine is CN(C)CCOc1c(-c2ccccc2)n(S(=O)(=O)c2ccc(Br)cc2)c2cc(Cl)ccc12.
What is the InChIKey of 2-[1-(4-bromophenyl)sulfonyl-6-chloro-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine?
The InChIKey is CQKRVZGNRRNANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrClN2O3S/c1-27(2)14-15-31-24-21-13-10-19(26)16-22(21)28(23(24)17-6-4-3-5-7-17)32(29,30)20-11-8-18(25)9-12-20/h3-13,16H,14-15H2,1-2H3.
What are the key properties of 2-[1-(4-bromophenyl)sulfonyl-6-chloro-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine?
2-[1-(4-bromophenyl)sulfonyl-6-chloro-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine has a molecular weight of 533.88 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)sulfonyl-6-chloro-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine is sourced from PubChem (CID 68690106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).