2-pyridin-3-ylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C16H15N3O2S — CID 3725718

IUPAC2-pyridin-3-ylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESO=S(=O)(c1cccnc1)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C16H15N3O2S/c20-22(21,12-4-3-8-17-10-12)19-9-7-14-13-5-1-2-6-15(13)18-16(14)11-19/h1-6,8,10,18H,7,9,11H2
InChIKeySFDMXJSZLICSNR-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.31
Rot. Bonds2

About 2-pyridin-3-ylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

2-pyridin-3-ylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 3725718) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-pyridin-3-ylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name2-pyridin-3-ylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID3725718
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name2-pyridin-3-ylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESO=S(=O)(c1cccnc1)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C16H15N3O2S/c20-22(21,12-4-3-8-17-10-12)19-9-7-14-13-5-1-2-6-15(13)18-16(14)11-19/h1-6,8,10,18H,7,9,11H2
InChIKeySFDMXJSZLICSNR-UHFFFAOYSA-N
XLogP2.31
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-3-ylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 2-pyridin-3-ylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 3725718) is 2-pyridin-3-ylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 2-pyridin-3-ylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 2-pyridin-3-ylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is O=S(=O)(c1cccnc1)N1CCc2c([nH]c3ccccc23)C1.
What is the InChIKey of 2-pyridin-3-ylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is SFDMXJSZLICSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c20-22(21,12-4-3-8-17-10-12)19-9-7-14-13-5-1-2-6-15(13)18-16(14)11-19/h1-6,8,10,18H,7,9,11H2.
What are the key properties of 2-pyridin-3-ylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
2-pyridin-3-ylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 313.38 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-3-ylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 3725718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).