methyl (3S)-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

C13H12N2O3 — CID 10776668

IUPACmethyl (3S)-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C(=O)N1
InChIInChI=1S/C13H12N2O3/c1-18-13(17)10-6-8-7-4-2-3-5-9(7)14-11(8)12(16)15-10/h2-5,10,14H,6H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyKSVGYVCBKIPJNH-JTQLQIEISA-N
MW244.25 g/mol
LogP1.00
Rot. Bonds1

About methyl (3S)-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

methyl (3S)-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 10776668) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is methyl (3S)-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID10776668
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Namemethyl (3S)-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C(=O)N1
InChIInChI=1S/C13H12N2O3/c1-18-13(17)10-6-8-7-4-2-3-5-9(7)14-11(8)12(16)15-10/h2-5,10,14H,6H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyKSVGYVCBKIPJNH-JTQLQIEISA-N
XLogP1.00
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (3S)-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl (3S)-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 10776668) is methyl (3S)-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl (3S)-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C(=O)N1.
What is the InChIKey of methyl (3S)-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is KSVGYVCBKIPJNH-JTQLQIEISA-N. The full InChI is InChI=1S/C13H12N2O3/c1-18-13(17)10-6-8-7-4-2-3-5-9(7)14-11(8)12(16)15-10/h2-5,10,14H,6H2,1H3,(H,15,16)/t10-/m0/s1.
What are the key properties of methyl (3S)-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
methyl (3S)-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 244.25 g/mol, XLogP of 1.00, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 10776668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).