trideuteriomethyl 9H-pyrido[3,4-b]indole-3-carboxylate

C13H10N2O2 — CID 12789142

IUPACtrideuteriomethyl 9H-pyrido[3,4-b]indole-3-carboxylate
SMILES[2H]C([2H])([2H])OC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIInChI=1S/C13H10N2O2/c1-17-13(16)11-6-9-8-4-2-3-5-10(8)15-12(9)7-14-11/h2-7,15H,1H3/i1D3
InChIKeyUKHFPVCOXBJPIN-FIBGUPNXSA-N
MW229.25 g/mol
LogP2.50
Rot. Bonds2

About trideuteriomethyl 9H-pyrido[3,4-b]indole-3-carboxylate

trideuteriomethyl 9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 12789142) has the molecular formula C13H10N2O2 and a molecular weight of 229.25 g/mol. Its IUPAC name is trideuteriomethyl 9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nametrideuteriomethyl 9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID12789142
Molecular FormulaC13H10N2O2
Molecular Weight229.25 g/mol
Exact Mass229.09
IUPAC Nametrideuteriomethyl 9H-pyrido[3,4-b]indole-3-carboxylate
SMILES[2H]C([2H])([2H])OC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIInChI=1S/C13H10N2O2/c1-17-13(16)11-6-9-8-4-2-3-5-10(8)15-12(9)7-14-11/h2-7,15H,1H3/i1D3
InChIKeyUKHFPVCOXBJPIN-FIBGUPNXSA-N
XLogP2.50
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trideuteriomethyl 9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of trideuteriomethyl 9H-pyrido[3,4-b]indole-3-carboxylate (CID 12789142) is trideuteriomethyl 9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for trideuteriomethyl 9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for trideuteriomethyl 9H-pyrido[3,4-b]indole-3-carboxylate is [2H]C([2H])([2H])OC(=O)c1cc2c(cn1)[nH]c1ccccc12.
What is the InChIKey of trideuteriomethyl 9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is UKHFPVCOXBJPIN-FIBGUPNXSA-N. The full InChI is InChI=1S/C13H10N2O2/c1-17-13(16)11-6-9-8-4-2-3-5-10(8)15-12(9)7-14-11/h2-7,15H,1H3/i1D3.
What are the key properties of trideuteriomethyl 9H-pyrido[3,4-b]indole-3-carboxylate?
trideuteriomethyl 9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 229.25 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trideuteriomethyl 9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 12789142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).