2-[3-(3-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-1-yl]-N-methylethanamine

C16H16FN3O2S — CID 10449488

IUPAC2-[3-(3-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-1-yl]-N-methylethanamine
SMILESCNCCn1cc(S(=O)(=O)c2cccc(F)c2)c2cccnc21
InChIInChI=1S/C16H16FN3O2S/c1-18-8-9-20-11-15(14-6-3-7-19-16(14)20)23(21,22)13-5-2-4-12(17)10-13/h2-7,10-11,18H,8-9H2,1H3
InChIKeyKXMJOIWHVHUTOI-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.23
Rot. Bonds5

About 2-[3-(3-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-1-yl]-N-methylethanamine

2-[3-(3-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-1-yl]-N-methylethanamine (PubChem CID 10449488) has the molecular formula C16H16FN3O2S and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-[3-(3-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-1-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[3-(3-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-1-yl]-N-methylethanamine
PubChem CID10449488
Molecular FormulaC16H16FN3O2S
Molecular Weight333.39 g/mol
Exact Mass333.09
IUPAC Name2-[3-(3-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-1-yl]-N-methylethanamine
SMILESCNCCn1cc(S(=O)(=O)c2cccc(F)c2)c2cccnc21
InChIInChI=1S/C16H16FN3O2S/c1-18-8-9-20-11-15(14-6-3-7-19-16(14)20)23(21,22)13-5-2-4-12(17)10-13/h2-7,10-11,18H,8-9H2,1H3
InChIKeyKXMJOIWHVHUTOI-UHFFFAOYSA-N
XLogP2.23
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-1-yl]-N-methylethanamine?
The IUPAC name of 2-[3-(3-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-1-yl]-N-methylethanamine (CID 10449488) is 2-[3-(3-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-1-yl]-N-methylethanamine.
What is the SMILES notation for 2-[3-(3-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-1-yl]-N-methylethanamine?
The canonical SMILES for 2-[3-(3-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-1-yl]-N-methylethanamine is CNCCn1cc(S(=O)(=O)c2cccc(F)c2)c2cccnc21.
What is the InChIKey of 2-[3-(3-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-1-yl]-N-methylethanamine?
The InChIKey is KXMJOIWHVHUTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O2S/c1-18-8-9-20-11-15(14-6-3-7-19-16(14)20)23(21,22)13-5-2-4-12(17)10-13/h2-7,10-11,18H,8-9H2,1H3.
What are the key properties of 2-[3-(3-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-1-yl]-N-methylethanamine?
2-[3-(3-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-1-yl]-N-methylethanamine has a molecular weight of 333.39 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-1-yl]-N-methylethanamine is sourced from PubChem (CID 10449488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).