2-(4-bromoindol-1-yl)ethyl 4-methylbenzenesulfonate

C17H16BrNO3S — CID 87171219

IUPAC2-(4-bromoindol-1-yl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCn2ccc3c(Br)cccc32)cc1
InChIInChI=1S/C17H16BrNO3S/c1-13-5-7-14(8-6-13)23(20,21)22-12-11-19-10-9-15-16(18)3-2-4-17(15)19/h2-10H,11-12H2,1H3
InChIKeyFWDMKZUVSOMYIY-UHFFFAOYSA-N
MW394.29 g/mol
LogP4.12
Rot. Bonds5

About 2-(4-bromoindol-1-yl)ethyl 4-methylbenzenesulfonate

2-(4-bromoindol-1-yl)ethyl 4-methylbenzenesulfonate (PubChem CID 87171219) has the molecular formula C17H16BrNO3S and a molecular weight of 394.29 g/mol. Its IUPAC name is 2-(4-bromoindol-1-yl)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(4-bromoindol-1-yl)ethyl 4-methylbenzenesulfonate
PubChem CID87171219
Molecular FormulaC17H16BrNO3S
Molecular Weight394.29 g/mol
Exact Mass393.00
IUPAC Name2-(4-bromoindol-1-yl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCn2ccc3c(Br)cccc32)cc1
InChIInChI=1S/C17H16BrNO3S/c1-13-5-7-14(8-6-13)23(20,21)22-12-11-19-10-9-15-16(18)3-2-4-17(15)19/h2-10H,11-12H2,1H3
InChIKeyFWDMKZUVSOMYIY-UHFFFAOYSA-N
XLogP4.12
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Pyrrolidinylindole, 6
CID 10136837
1-(4-Bromophenyl)sulfonyl-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)indole
CID 11190207
1-(2-Bromophenyl)sulfonyl-3-(1-ethylpyrrolidin-3-yl)indole
CID 56666594
1-[(4-bromophenyl)sulfonyl]-1H-indole
CID 2862716
3-Bromo-4-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindole
CID 24968180
3-Bromo-(1-phenylsulfonyl)indole
CID 2776215
1-(2-Bromo-benzenesulfonyl)-3-((S)-1-methyl-pyrrolidin-2-ylmethyl)-1H-indole
CID 44403089
1-(2-Bromophenyl)sulfonyl-3-(4-chloro-1-ethyl-2,5-dihydropyrrol-3-yl)indole
CID 56666599
1-(4-Bromophenyl)sulfonyl-3-(4-chloro-1-ethyl-2,5-dihydropyrrol-3-yl)indole
CID 56680080
3-[4-[(E)-2-phenylethenyl]indol-1-yl]propyl 4-methylbenzenesulfonate
CID 118717762
1-(4-Bromophenyl)sulfonyl-6-methyl-indole
CID 46890793
3-[3-(2-Bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-1-(4-methylphenyl)sulfonylindole
CID 156020127

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoindol-1-yl)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(4-bromoindol-1-yl)ethyl 4-methylbenzenesulfonate (CID 87171219) is 2-(4-bromoindol-1-yl)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(4-bromoindol-1-yl)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(4-bromoindol-1-yl)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCn2ccc3c(Br)cccc32)cc1.
What is the InChIKey of 2-(4-bromoindol-1-yl)ethyl 4-methylbenzenesulfonate?
The InChIKey is FWDMKZUVSOMYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO3S/c1-13-5-7-14(8-6-13)23(20,21)22-12-11-19-10-9-15-16(18)3-2-4-17(15)19/h2-10H,11-12H2,1H3.
What are the key properties of 2-(4-bromoindol-1-yl)ethyl 4-methylbenzenesulfonate?
2-(4-bromoindol-1-yl)ethyl 4-methylbenzenesulfonate has a molecular weight of 394.29 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoindol-1-yl)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87171219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).