methyl 2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate

C19H19FN4O2 — CID 133418341

IUPACmethyl 2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
SMILESCCc1ncnc(N2CCc3[nH]c4ccc(C(=O)OC)cc4c3C2)c1F
InChIInChI=1S/C19H19FN4O2/c1-3-14-17(20)18(22-10-21-14)24-7-6-16-13(9-24)12-8-11(19(25)26-2)4-5-15(12)23-16/h4-5,8,10,23H,3,6-7,9H2,1-2H3
InChIKeyGMUWZERKZZUBME-UHFFFAOYSA-N
MW354.39 g/mol
LogP3.01
Rot. Bonds3

About methyl 2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate

methyl 2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate (PubChem CID 133418341) has the molecular formula C19H19FN4O2 and a molecular weight of 354.39 g/mol. Its IUPAC name is methyl 2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
PubChem CID133418341
Molecular FormulaC19H19FN4O2
Molecular Weight354.39 g/mol
Exact Mass354.15
IUPAC Namemethyl 2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
SMILESCCc1ncnc(N2CCc3[nH]c4ccc(C(=O)OC)cc4c3C2)c1F
InChIInChI=1S/C19H19FN4O2/c1-3-14-17(20)18(22-10-21-14)24-7-6-16-13(9-24)12-8-11(19(25)26-2)4-5-15(12)23-16/h4-5,8,10,23H,3,6-7,9H2,1-2H3
InChIKeyGMUWZERKZZUBME-UHFFFAOYSA-N
XLogP3.01
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The IUPAC name of methyl 2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate (CID 133418341) is methyl 2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate.
What is the SMILES notation for methyl 2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The canonical SMILES for methyl 2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate is CCc1ncnc(N2CCc3[nH]c4ccc(C(=O)OC)cc4c3C2)c1F.
What is the InChIKey of methyl 2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The InChIKey is GMUWZERKZZUBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O2/c1-3-14-17(20)18(22-10-21-14)24-7-6-16-13(9-24)12-8-11(19(25)26-2)4-5-15(12)23-16/h4-5,8,10,23H,3,6-7,9H2,1-2H3.
What are the key properties of methyl 2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
methyl 2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate has a molecular weight of 354.39 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate is sourced from PubChem (CID 133418341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).