[2-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-3-ylethyl] methanesulfonate

C20H23N3O3S — CID 90042096

IUPAC[2-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-3-ylethyl] methanesulfonate
SMILESCN1CCc2c(c3ccccc3n2CC(OS(C)(=O)=O)c2cccnc2)C1
InChIInChI=1S/C20H23N3O3S/c1-22-11-9-19-17(13-22)16-7-3-4-8-18(16)23(19)14-20(26-27(2,24)25)15-6-5-10-21-12-15/h3-8,10,12,20H,9,11,13-14H2,1-2H3
InChIKeySECOMFWDZUAVQT-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.74
Rot. Bonds5

About [2-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-3-ylethyl] methanesulfonate

[2-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-3-ylethyl] methanesulfonate (PubChem CID 90042096) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is [2-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-3-ylethyl] methanesulfonate.

Molecular Properties

Compound Name[2-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-3-ylethyl] methanesulfonate
PubChem CID90042096
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name[2-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-3-ylethyl] methanesulfonate
SMILESCN1CCc2c(c3ccccc3n2CC(OS(C)(=O)=O)c2cccnc2)C1
InChIInChI=1S/C20H23N3O3S/c1-22-11-9-19-17(13-22)16-7-3-4-8-18(16)23(19)14-20(26-27(2,24)25)15-6-5-10-21-12-15/h3-8,10,12,20H,9,11,13-14H2,1-2H3
InChIKeySECOMFWDZUAVQT-UHFFFAOYSA-N
XLogP2.74
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-3-ylethyl] methanesulfonate?
The IUPAC name of [2-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-3-ylethyl] methanesulfonate (CID 90042096) is [2-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-3-ylethyl] methanesulfonate.
What is the SMILES notation for [2-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-3-ylethyl] methanesulfonate?
The canonical SMILES for [2-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-3-ylethyl] methanesulfonate is CN1CCc2c(c3ccccc3n2CC(OS(C)(=O)=O)c2cccnc2)C1.
What is the InChIKey of [2-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-3-ylethyl] methanesulfonate?
The InChIKey is SECOMFWDZUAVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-22-11-9-19-17(13-22)16-7-3-4-8-18(16)23(19)14-20(26-27(2,24)25)15-6-5-10-21-12-15/h3-8,10,12,20H,9,11,13-14H2,1-2H3.
What are the key properties of [2-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-3-ylethyl] methanesulfonate?
[2-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-3-ylethyl] methanesulfonate has a molecular weight of 385.49 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-3-ylethyl] methanesulfonate is sourced from PubChem (CID 90042096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).