2-methyl-8-pyridin-3-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole

C17H17N3O2S — CID 45113404

IUPAC2-methyl-8-pyridin-3-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESCN1CCc2[nH]c3ccc(S(=O)(=O)c4cccnc4)cc3c2C1
InChIInChI=1S/C17H17N3O2S/c1-20-8-6-17-15(11-20)14-9-12(4-5-16(14)19-17)23(21,22)13-3-2-7-18-10-13/h2-5,7,9-10,19H,6,8,11H2,1H3
InChIKeyDTTLMZWCZWVYIK-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.38
Rot. Bonds2

About 2-methyl-8-pyridin-3-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole

2-methyl-8-pyridin-3-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole (PubChem CID 45113404) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-methyl-8-pyridin-3-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name2-methyl-8-pyridin-3-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
PubChem CID45113404
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name2-methyl-8-pyridin-3-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESCN1CCc2[nH]c3ccc(S(=O)(=O)c4cccnc4)cc3c2C1
InChIInChI=1S/C17H17N3O2S/c1-20-8-6-17-15(11-20)14-9-12(4-5-16(14)19-17)23(21,22)13-3-2-7-18-10-13/h2-5,7,9-10,19H,6,8,11H2,1H3
InChIKeyDTTLMZWCZWVYIK-UHFFFAOYSA-N
XLogP2.38
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-8-pyridin-3-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The IUPAC name of 2-methyl-8-pyridin-3-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole (CID 45113404) is 2-methyl-8-pyridin-3-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole.
What is the SMILES notation for 2-methyl-8-pyridin-3-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The canonical SMILES for 2-methyl-8-pyridin-3-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole is CN1CCc2[nH]c3ccc(S(=O)(=O)c4cccnc4)cc3c2C1.
What is the InChIKey of 2-methyl-8-pyridin-3-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The InChIKey is DTTLMZWCZWVYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-20-8-6-17-15(11-20)14-9-12(4-5-16(14)19-17)23(21,22)13-3-2-7-18-10-13/h2-5,7,9-10,19H,6,8,11H2,1H3.
What are the key properties of 2-methyl-8-pyridin-3-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
2-methyl-8-pyridin-3-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole has a molecular weight of 327.41 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-pyridin-3-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole is sourced from PubChem (CID 45113404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).