2-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethanamine

C18H20N2O4S — CID 23655467

IUPAC2-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethanamine
SMILESCOc1ccc(S(=O)(=O)n2cc(CCN)c3ccccc32)cc1OC
InChIInChI=1S/C18H20N2O4S/c1-23-17-8-7-14(11-18(17)24-2)25(21,22)20-12-13(9-10-19)15-5-3-4-6-16(15)20/h3-8,11-12H,9-10,19H2,1-2H3
InChIKeyNXNLNVGGTUZXJZ-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.40
Rot. Bonds6

About 2-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethanamine

2-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethanamine (PubChem CID 23655467) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethanamine
PubChem CID23655467
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name2-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethanamine
SMILESCOc1ccc(S(=O)(=O)n2cc(CCN)c3ccccc32)cc1OC
InChIInChI=1S/C18H20N2O4S/c1-23-17-8-7-14(11-18(17)24-2)25(21,22)20-12-13(9-10-19)15-5-3-4-6-16(15)20/h3-8,11-12H,9-10,19H2,1-2H3
InChIKeyNXNLNVGGTUZXJZ-UHFFFAOYSA-N
XLogP2.40
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethanamine?
The IUPAC name of 2-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethanamine (CID 23655467) is 2-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethanamine.
What is the SMILES notation for 2-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethanamine?
The canonical SMILES for 2-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethanamine is COc1ccc(S(=O)(=O)n2cc(CCN)c3ccccc32)cc1OC.
What is the InChIKey of 2-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethanamine?
The InChIKey is NXNLNVGGTUZXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-23-17-8-7-14(11-18(17)24-2)25(21,22)20-12-13(9-10-19)15-5-3-4-6-16(15)20/h3-8,11-12H,9-10,19H2,1-2H3.
What are the key properties of 2-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethanamine?
2-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethanamine has a molecular weight of 360.44 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethanamine is sourced from PubChem (CID 23655467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).