methyl 2-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate

C17H18N4O2S — CID 133335451

IUPACmethyl 2-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
SMILESCCc1nsc(N2CCc3[nH]c4ccc(C(=O)OC)cc4c3C2)n1
InChIInChI=1S/C17H18N4O2S/c1-3-15-19-17(24-20-15)21-7-6-14-12(9-21)11-8-10(16(22)23-2)4-5-13(11)18-14/h4-5,8,18H,3,6-7,9H2,1-2H3
InChIKeyANWPVKLKUFIXQT-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.93
Rot. Bonds3

About methyl 2-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate

methyl 2-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate (PubChem CID 133335451) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is methyl 2-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
PubChem CID133335451
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Namemethyl 2-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
SMILESCCc1nsc(N2CCc3[nH]c4ccc(C(=O)OC)cc4c3C2)n1
InChIInChI=1S/C17H18N4O2S/c1-3-15-19-17(24-20-15)21-7-6-14-12(9-21)11-8-10(16(22)23-2)4-5-13(11)18-14/h4-5,8,18H,3,6-7,9H2,1-2H3
InChIKeyANWPVKLKUFIXQT-UHFFFAOYSA-N
XLogP2.93
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 2-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The IUPAC name of methyl 2-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate (CID 133335451) is methyl 2-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate.
What is the SMILES notation for methyl 2-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The canonical SMILES for methyl 2-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate is CCc1nsc(N2CCc3[nH]c4ccc(C(=O)OC)cc4c3C2)n1.
What is the InChIKey of methyl 2-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The InChIKey is ANWPVKLKUFIXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-3-15-19-17(24-20-15)21-7-6-14-12(9-21)11-8-10(16(22)23-2)4-5-13(11)18-14/h4-5,8,18H,3,6-7,9H2,1-2H3.
What are the key properties of methyl 2-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
methyl 2-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate has a molecular weight of 342.42 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate is sourced from PubChem (CID 133335451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).