5-bromo-2-butyl-1-(4-methoxyphenyl)sulfonyl-3-methylindole

C20H22BrNO3S — CID 135232793

IUPAC5-bromo-2-butyl-1-(4-methoxyphenyl)sulfonyl-3-methylindole
SMILESCCCCc1c(C)c2cc(Br)ccc2n1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C20H22BrNO3S/c1-4-5-6-19-14(2)18-13-15(21)7-12-20(18)22(19)26(23,24)17-10-8-16(25-3)9-11-17/h7-13H,4-6H2,1-3H3
InChIKeyYAZUBGHOACZAGY-UHFFFAOYSA-N
MW436.37 g/mol
LogP5.30
Rot. Bonds6

About 5-bromo-2-butyl-1-(4-methoxyphenyl)sulfonyl-3-methylindole

5-bromo-2-butyl-1-(4-methoxyphenyl)sulfonyl-3-methylindole (PubChem CID 135232793) has the molecular formula C20H22BrNO3S and a molecular weight of 436.37 g/mol. Its IUPAC name is 5-bromo-2-butyl-1-(4-methoxyphenyl)sulfonyl-3-methylindole.

Molecular Properties

Compound Name5-bromo-2-butyl-1-(4-methoxyphenyl)sulfonyl-3-methylindole
PubChem CID135232793
Molecular FormulaC20H22BrNO3S
Molecular Weight436.37 g/mol
Exact Mass435.05
IUPAC Name5-bromo-2-butyl-1-(4-methoxyphenyl)sulfonyl-3-methylindole
SMILESCCCCc1c(C)c2cc(Br)ccc2n1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C20H22BrNO3S/c1-4-5-6-19-14(2)18-13-15(21)7-12-20(18)22(19)26(23,24)17-10-8-16(25-3)9-11-17/h7-13H,4-6H2,1-3H3
InChIKeyYAZUBGHOACZAGY-UHFFFAOYSA-N
XLogP5.30
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.37
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-butyl-1-(4-methoxyphenyl)sulfonyl-3-methylindole?
The IUPAC name of 5-bromo-2-butyl-1-(4-methoxyphenyl)sulfonyl-3-methylindole (CID 135232793) is 5-bromo-2-butyl-1-(4-methoxyphenyl)sulfonyl-3-methylindole.
What is the SMILES notation for 5-bromo-2-butyl-1-(4-methoxyphenyl)sulfonyl-3-methylindole?
The canonical SMILES for 5-bromo-2-butyl-1-(4-methoxyphenyl)sulfonyl-3-methylindole is CCCCc1c(C)c2cc(Br)ccc2n1S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of 5-bromo-2-butyl-1-(4-methoxyphenyl)sulfonyl-3-methylindole?
The InChIKey is YAZUBGHOACZAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO3S/c1-4-5-6-19-14(2)18-13-15(21)7-12-20(18)22(19)26(23,24)17-10-8-16(25-3)9-11-17/h7-13H,4-6H2,1-3H3.
What are the key properties of 5-bromo-2-butyl-1-(4-methoxyphenyl)sulfonyl-3-methylindole?
5-bromo-2-butyl-1-(4-methoxyphenyl)sulfonyl-3-methylindole has a molecular weight of 436.37 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-butyl-1-(4-methoxyphenyl)sulfonyl-3-methylindole is sourced from PubChem (CID 135232793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).