2-[7-bromo-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-2-methylindol-3-yl]oxy-N,N-dimethylethanamine

C21H24BrClN2O5S — CID 68690738

IUPAC2-[7-bromo-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-2-methylindol-3-yl]oxy-N,N-dimethylethanamine
SMILESCOc1ccc(S(=O)(=O)n2c(C)c(OCCN(C)C)c3cc(Cl)cc(Br)c32)c(OC)c1
InChIInChI=1S/C21H24BrClN2O5S/c1-13-21(30-9-8-24(2)3)16-10-14(23)11-17(22)20(16)25(13)31(26,27)19-7-6-15(28-4)12-18(19)29-5/h6-7,10-12H,8-9H2,1-5H3
InChIKeyPKPMADOPWCXDGT-UHFFFAOYSA-N
MW531.86 g/mol
LogP4.56
Rot. Bonds8

About 2-[7-bromo-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-2-methylindol-3-yl]oxy-N,N-dimethylethanamine

2-[7-bromo-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-2-methylindol-3-yl]oxy-N,N-dimethylethanamine (PubChem CID 68690738) has the molecular formula C21H24BrClN2O5S and a molecular weight of 531.86 g/mol. Its IUPAC name is 2-[7-bromo-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-2-methylindol-3-yl]oxy-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[7-bromo-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-2-methylindol-3-yl]oxy-N,N-dimethylethanamine
PubChem CID68690738
Molecular FormulaC21H24BrClN2O5S
Molecular Weight531.86 g/mol
Exact Mass530.03
IUPAC Name2-[7-bromo-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-2-methylindol-3-yl]oxy-N,N-dimethylethanamine
SMILESCOc1ccc(S(=O)(=O)n2c(C)c(OCCN(C)C)c3cc(Cl)cc(Br)c32)c(OC)c1
InChIInChI=1S/C21H24BrClN2O5S/c1-13-21(30-9-8-24(2)3)16-10-14(23)11-17(22)20(16)25(13)31(26,27)19-7-6-15(28-4)12-18(19)29-5/h6-7,10-12H,8-9H2,1-5H3
InChIKeyPKPMADOPWCXDGT-UHFFFAOYSA-N
XLogP4.56
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.86
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[7-bromo-1-(4-bromophenyl)sulfonyl-5-chloro-2-methylindol-3-yl]oxy-N,N-dimethylethanamine
CID 68691246
2-[1-(2-bromophenyl)sulfonyl-5-methoxy-2-methylindol-3-yl]oxy-N,N-dimethylethanamine
CID 68692673
2-[5,7-dibromo-2-methyl-1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]oxy-N,N-dimethylethanamine
CID 68690752
2-[1-(2-bromo-4-methoxyphenyl)sulfonyl-6-chloroindol-3-yl]oxy-N,N-dimethylethanamine
CID 68693045
2-[7-bromo-5-chloro-1-(4-fluorophenyl)sulfonyl-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine
CID 68691900
2-[1-(2-bromophenyl)sulfonyl-5,7-dichloro-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine
CID 68690574
2-[5-bromo-1-(2-bromo-4-methoxyphenyl)sulfonylindol-3-yl]oxy-N,N-dimethylethanamine
CID 10482178
ethane;2-(3-methoxy-4-methylphenoxy)-N,N-dimethylethanamine
CID 144693051
2-[1-(benzenesulfonyl)-5,7-dibromo-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine
CID 68691072
[5,7-dichloro-3-[2-(dimethylamino)ethoxy]-2-methylindol-1-yl]-phenylmethanone
CID 10385762
2-[5,7-dichloro-1-(4-methylphenyl)sulfonyl-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine
CID 68691790
2-[2-(dimethylamino)ethoxy]-4-methoxybenzoyl chloride
CID 39260609

Frequently Asked Questions

What is the IUPAC name of 2-[7-bromo-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-2-methylindol-3-yl]oxy-N,N-dimethylethanamine?
The IUPAC name of 2-[7-bromo-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-2-methylindol-3-yl]oxy-N,N-dimethylethanamine (CID 68690738) is 2-[7-bromo-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-2-methylindol-3-yl]oxy-N,N-dimethylethanamine.
What is the SMILES notation for 2-[7-bromo-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-2-methylindol-3-yl]oxy-N,N-dimethylethanamine?
The canonical SMILES for 2-[7-bromo-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-2-methylindol-3-yl]oxy-N,N-dimethylethanamine is COc1ccc(S(=O)(=O)n2c(C)c(OCCN(C)C)c3cc(Cl)cc(Br)c32)c(OC)c1.
What is the InChIKey of 2-[7-bromo-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-2-methylindol-3-yl]oxy-N,N-dimethylethanamine?
The InChIKey is PKPMADOPWCXDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrClN2O5S/c1-13-21(30-9-8-24(2)3)16-10-14(23)11-17(22)20(16)25(13)31(26,27)19-7-6-15(28-4)12-18(19)29-5/h6-7,10-12H,8-9H2,1-5H3.
What are the key properties of 2-[7-bromo-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-2-methylindol-3-yl]oxy-N,N-dimethylethanamine?
2-[7-bromo-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-2-methylindol-3-yl]oxy-N,N-dimethylethanamine has a molecular weight of 531.86 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-bromo-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-2-methylindol-3-yl]oxy-N,N-dimethylethanamine is sourced from PubChem (CID 68690738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).