ethyl 6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

C14H16N2O3 — CID 70288110

IUPACethyl 6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)C1Cc2c([nH]c3ccc(O)cc23)CN1
InChIInChI=1S/C14H16N2O3/c1-2-19-14(18)12-6-10-9-5-8(17)3-4-11(9)16-13(10)7-15-12/h3-5,12,15-17H,2,6-7H2,1H3
InChIKeyCOFSLUUPXOBPDD-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.45
Rot. Bonds2

About ethyl 6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

ethyl 6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 70288110) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is ethyl 6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID70288110
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Nameethyl 6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)C1Cc2c([nH]c3ccc(O)cc23)CN1
InChIInChI=1S/C14H16N2O3/c1-2-19-14(18)12-6-10-9-5-8(17)3-4-11(9)16-13(10)7-15-12/h3-5,12,15-17H,2,6-7H2,1H3
InChIKeyCOFSLUUPXOBPDD-UHFFFAOYSA-N
XLogP1.45
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.45
H-Bond Donors ≤ 53
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 6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (CID 70288110) is ethyl 6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is CCOC(=O)C1Cc2c([nH]c3ccc(O)cc23)CN1.
What is the InChIKey of ethyl 6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is COFSLUUPXOBPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-2-19-14(18)12-6-10-9-5-8(17)3-4-11(9)16-13(10)7-15-12/h3-5,12,15-17H,2,6-7H2,1H3.
What are the key properties of ethyl 6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
ethyl 6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 260.29 g/mol, XLogP of 1.45, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 70288110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).