diethyl (1R)-1-ethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3,3-dicarboxylate

C19H24N2O4 — CID 101391443

IUPACdiethyl (1R)-1-ethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2c([nH]c3ccccc23)[C@@H](CC)N1
InChIInChI=1S/C19H24N2O4/c1-4-14-16-13(12-9-7-8-10-15(12)20-16)11-19(21-14,17(22)24-5-2)18(23)25-6-3/h7-10,14,20-21H,4-6,11H2,1-3H3/t14-/m1/s1
InChIKeyPCILVVDBRGOOFJ-CQSZACIVSA-N
MW344.41 g/mol
LogP2.63
Rot. Bonds5

About diethyl (1R)-1-ethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3,3-dicarboxylate

diethyl (1R)-1-ethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3,3-dicarboxylate (PubChem CID 101391443) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is diethyl (1R)-1-ethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R)-1-ethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3,3-dicarboxylate
PubChem CID101391443
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Namediethyl (1R)-1-ethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2c([nH]c3ccccc23)[C@@H](CC)N1
InChIInChI=1S/C19H24N2O4/c1-4-14-16-13(12-9-7-8-10-15(12)20-16)11-19(21-14,17(22)24-5-2)18(23)25-6-3/h7-10,14,20-21H,4-6,11H2,1-3H3/t14-/m1/s1
InChIKeyPCILVVDBRGOOFJ-CQSZACIVSA-N
XLogP2.63
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl (1R)-1-butyl-6-methoxy-1,2,4,9-tetrahydropyrido[3,4-b]indole-3,3-dicarboxylate
CID 101391450
diethyl (1R)-1-ethenyl-1,2,4,9-tetrahydrocarbazole-3,3-dicarboxylate
CID 102314186
ethyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate
CID 92857663
ethyl 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate chloride
CID 21179161
ethyl spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclobutane]-3-carboxylate
CID 138114395
ethyl (1S)-1-(methylsulfanylmethyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylate
CID 58843650
ethyl 2-[(2S)-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]acetate
CID 11470561
ethyl (E)-3-[(1S)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]prop-2-enoate
CID 905333
ethyl 2-oxo-2-(3-oxo-2,4-dihydro-1H-cyclopenta[b]indol-2-yl)acetate
CID 3839231
ethyl 4-methyl-9H-carbazole-2-carboxylate
CID 14636527
ethyl (1S,3S)-1-(2-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 170695108
1-O-ethyl 3-O-methyl 2-(4-fluorobenzoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylate
CID 66641155

Frequently Asked Questions

What is the IUPAC name of diethyl (1R)-1-ethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3,3-dicarboxylate?
The IUPAC name of diethyl (1R)-1-ethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3,3-dicarboxylate (CID 101391443) is diethyl (1R)-1-ethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3,3-dicarboxylate.
What is the SMILES notation for diethyl (1R)-1-ethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3,3-dicarboxylate?
The canonical SMILES for diethyl (1R)-1-ethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3,3-dicarboxylate is CCOC(=O)C1(C(=O)OCC)Cc2c([nH]c3ccccc23)[C@@H](CC)N1.
What is the InChIKey of diethyl (1R)-1-ethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3,3-dicarboxylate?
The InChIKey is PCILVVDBRGOOFJ-CQSZACIVSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-4-14-16-13(12-9-7-8-10-15(12)20-16)11-19(21-14,17(22)24-5-2)18(23)25-6-3/h7-10,14,20-21H,4-6,11H2,1-3H3/t14-/m1/s1.
What are the key properties of diethyl (1R)-1-ethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3,3-dicarboxylate?
diethyl (1R)-1-ethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3,3-dicarboxylate has a molecular weight of 344.41 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R)-1-ethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3,3-dicarboxylate is sourced from PubChem (CID 101391443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).