methyl 3H-pyrido[3,4-b]indole-3-carboxylate

C13H10N2O2 — CID 54553073

IUPACmethyl 3H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)C1C=C2C(=Nc3ccccc32)C=N1
InChIInChI=1S/C13H10N2O2/c1-17-13(16)11-6-9-8-4-2-3-5-10(8)15-12(9)7-14-11/h2-7,11H,1H3
InChIKeyZLGGHYPNKDUGSZ-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.78
Rot. Bonds1

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

methyl 3H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 54553073) has the molecular formula C13H10N2O2 and a molecular weight of 226.23 g/mol. Its IUPAC name is methyl 3H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 3H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID54553073
Molecular FormulaC13H10N2O2
Molecular Weight226.23 g/mol
Exact Mass226.07
IUPAC Namemethyl 3H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)C1C=C2C(=Nc3ccccc32)C=N1
InChIInChI=1S/C13H10N2O2/c1-17-13(16)11-6-9-8-4-2-3-5-10(8)15-12(9)7-14-11/h2-7,11H,1H3
InChIKeyZLGGHYPNKDUGSZ-UHFFFAOYSA-N
XLogP1.78
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 3H-pyrido[3,4-b]indole-3-carboxylate (CID 54553073) is methyl 3H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 3H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 3H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)C1C=C2C(=Nc3ccccc32)C=N1.
What is the InChIKey of methyl 3H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is ZLGGHYPNKDUGSZ-UHFFFAOYSA-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/h2-7,11H,1H3.
What are the key properties of methyl 3H-pyrido[3,4-b]indole-3-carboxylate?
methyl 3H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 226.23 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 54553073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).