ethyl 8-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

C15H18N2O3 — CID 54371602

IUPACethyl 8-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)C1Cc2c([nH]c3c(OC)cccc23)CN1
InChIInChI=1S/C15H18N2O3/c1-3-20-15(18)11-7-10-9-5-4-6-13(19-2)14(9)17-12(10)8-16-11/h4-6,11,16-17H,3,7-8H2,1-2H3
InChIKeyUTOYAQADQQEGHX-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.75
Rot. Bonds3

About ethyl 8-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

ethyl 8-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 54371602) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is ethyl 8-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID54371602
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Nameethyl 8-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)C1Cc2c([nH]c3c(OC)cccc23)CN1
InChIInChI=1S/C15H18N2O3/c1-3-20-15(18)11-7-10-9-5-4-6-13(19-2)14(9)17-12(10)8-16-11/h4-6,11,16-17H,3,7-8H2,1-2H3
InChIKeyUTOYAQADQQEGHX-UHFFFAOYSA-N
XLogP1.75
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.75
H-Bond Donors ≤ 52
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 ethyl 8-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 8-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (CID 54371602) is ethyl 8-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 8-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 8-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is CCOC(=O)C1Cc2c([nH]c3c(OC)cccc23)CN1.
What is the InChIKey of ethyl 8-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is UTOYAQADQQEGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-3-20-15(18)11-7-10-9-5-4-6-13(19-2)14(9)17-12(10)8-16-11/h4-6,11,16-17H,3,7-8H2,1-2H3.
What are the key properties of ethyl 8-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
ethyl 8-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 54371602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).