3-(4-bromoindol-1-yl)propane-1-sulfonamide;3-(4-bromoindol-1-yl)propane-1-sulfonyl chloride;ethoxyethane

C26H34Br2ClN3O5S2 — CID 157086925

IUPAC3-(4-bromoindol-1-yl)propane-1-sulfonamide;3-(4-bromoindol-1-yl)propane-1-sulfonyl chloride;ethoxyethane
SMILESCCOCC.NS(=O)(=O)CCCn1ccc2c(Br)cccc21.O=S(=O)(Cl)CCCn1ccc2c(Br)cccc21
InChIInChI=1S/C11H11BrClNO2S.C11H13BrN2O2S.C4H10O/c2*12-10-3-1-4-11-9(10)5-7-14(11)6-2-8-17(13,15)16;1-3-5-4-2/h1,3-5,7H,2,6,8H2;1,3-5,7H,2,6,8H2,(H2,13,15,16);3-4H2,1-2H3
InChIKeyAEESPCAVGMPNOG-UHFFFAOYSA-N
MW727.97 g/mol
LogP6.49
Rot. Bonds10

About 3-(4-bromoindol-1-yl)propane-1-sulfonamide;3-(4-bromoindol-1-yl)propane-1-sulfonyl chloride;ethoxyethane

3-(4-bromoindol-1-yl)propane-1-sulfonamide;3-(4-bromoindol-1-yl)propane-1-sulfonyl chloride;ethoxyethane (PubChem CID 157086925) has the molecular formula C26H34Br2ClN3O5S2 and a molecular weight of 727.97 g/mol. Its IUPAC name is 3-(4-bromoindol-1-yl)propane-1-sulfonamide;3-(4-bromoindol-1-yl)propane-1-sulfonyl chloride;ethoxyethane.

Molecular Properties

Compound Name3-(4-bromoindol-1-yl)propane-1-sulfonamide;3-(4-bromoindol-1-yl)propane-1-sulfonyl chloride;ethoxyethane
PubChem CID157086925
Molecular FormulaC26H34Br2ClN3O5S2
Molecular Weight727.97 g/mol
Exact Mass725.00
IUPAC Name3-(4-bromoindol-1-yl)propane-1-sulfonamide;3-(4-bromoindol-1-yl)propane-1-sulfonyl chloride;ethoxyethane
SMILESCCOCC.NS(=O)(=O)CCCn1ccc2c(Br)cccc21.O=S(=O)(Cl)CCCn1ccc2c(Br)cccc21
InChIInChI=1S/C11H11BrClNO2S.C11H13BrN2O2S.C4H10O/c2*12-10-3-1-4-11-9(10)5-7-14(11)6-2-8-17(13,15)16;1-3-5-4-2/h1,3-5,7H,2,6,8H2;1,3-5,7H,2,6,8H2,(H2,13,15,16);3-4H2,1-2H3
InChIKeyAEESPCAVGMPNOG-UHFFFAOYSA-N
XLogP6.49
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.97
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(benzenesulfonyl)-4-bromo-N-(oxan-4-yl)indole-3-sulfonamide
CID 24946478
1-(benzenesulfonyl)-4-bromo-N-[2-(oxan-4-yl)ethyl]indole-3-sulfonamide
CID 24946645
3-(4-Bromoindol-1-yl)propane-1-sulfonamide
CID 66816578
1-(benzenesulfonyl)-4-bromo-N-(5-propoxypentyl)indole-3-sulfonamide
CID 71098589
3-(4-Bromoindol-1-yl)propane-1-sulfonyl chloride
CID 87166782
2-(4-Bromoindol-1-yl)ethyl 4-methylbenzenesulfonate
CID 87171219
4-bromo-1-ethylsulfonyl-6-fluoroindole;4-bromo-6-fluoro-1H-indene;1-ethylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;methane
CID 158488754
4-bromo-1-ethylsulfonyl-6-fluoroindole;4-bromo-6-fluoro-1H-indene;1-ethylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 159999527
4-bromo-1H-indene;3-(4-bromoindol-1-yl)propane-1-sulfonic acid;3-(4-bromoindol-1-yl)propane-1-sulfonyl chloride;deuterio(fluoro)methane;oxathiolane 2,2-dioxide;thionyl dichloride
CID 160608209
1-(Benzenesulfonyl)-4-bromoindole;1-(benzenesulfonyl)-4-ethenylindole
CID 160790193
4-bromo-1H-indene;4-bromo-1-methylsulfonylindole;1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 161247791
4-Bromo-1-propan-2-ylsulfonylindole
CID 161435716

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromoindol-1-yl)propane-1-sulfonamide;3-(4-bromoindol-1-yl)propane-1-sulfonyl chloride;ethoxyethane?
The IUPAC name of 3-(4-bromoindol-1-yl)propane-1-sulfonamide;3-(4-bromoindol-1-yl)propane-1-sulfonyl chloride;ethoxyethane (CID 157086925) is 3-(4-bromoindol-1-yl)propane-1-sulfonamide;3-(4-bromoindol-1-yl)propane-1-sulfonyl chloride;ethoxyethane.
What is the SMILES notation for 3-(4-bromoindol-1-yl)propane-1-sulfonamide;3-(4-bromoindol-1-yl)propane-1-sulfonyl chloride;ethoxyethane?
The canonical SMILES for 3-(4-bromoindol-1-yl)propane-1-sulfonamide;3-(4-bromoindol-1-yl)propane-1-sulfonyl chloride;ethoxyethane is CCOCC.NS(=O)(=O)CCCn1ccc2c(Br)cccc21.O=S(=O)(Cl)CCCn1ccc2c(Br)cccc21.
What is the InChIKey of 3-(4-bromoindol-1-yl)propane-1-sulfonamide;3-(4-bromoindol-1-yl)propane-1-sulfonyl chloride;ethoxyethane?
The InChIKey is AEESPCAVGMPNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClNO2S.C11H13BrN2O2S.C4H10O/c2*12-10-3-1-4-11-9(10)5-7-14(11)6-2-8-17(13,15)16;1-3-5-4-2/h1,3-5,7H,2,6,8H2;1,3-5,7H,2,6,8H2,(H2,13,15,16);3-4H2,1-2H3.
What are the key properties of 3-(4-bromoindol-1-yl)propane-1-sulfonamide;3-(4-bromoindol-1-yl)propane-1-sulfonyl chloride;ethoxyethane?
3-(4-bromoindol-1-yl)propane-1-sulfonamide;3-(4-bromoindol-1-yl)propane-1-sulfonyl chloride;ethoxyethane has a molecular weight of 727.97 g/mol, XLogP of 6.49, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromoindol-1-yl)propane-1-sulfonamide;3-(4-bromoindol-1-yl)propane-1-sulfonyl chloride;ethoxyethane is sourced from PubChem (CID 157086925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).