ethyl 5-(1H-imidazol-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxylate

C18H16N4O2 — CID 70407125

IUPACethyl 5-(1H-imidazol-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c(cn1)[nH]c1cccc(Cc3ncc[nH]3)c12
InChIInChI=1S/C18H16N4O2/c1-2-24-18(23)14-9-12-15(10-21-14)22-13-5-3-4-11(17(12)13)8-16-19-6-7-20-16/h3-7,9-10,22H,2,8H2,1H3,(H,19,20)
InChIKeyGSUOPDOIYVAILU-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.21
Rot. Bonds4

About ethyl 5-(1H-imidazol-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxylate

ethyl 5-(1H-imidazol-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 70407125) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is ethyl 5-(1H-imidazol-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1H-imidazol-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID70407125
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Nameethyl 5-(1H-imidazol-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c(cn1)[nH]c1cccc(Cc3ncc[nH]3)c12
InChIInChI=1S/C18H16N4O2/c1-2-24-18(23)14-9-12-15(10-21-14)22-13-5-3-4-11(17(12)13)8-16-19-6-7-20-16/h3-7,9-10,22H,2,8H2,1H3,(H,19,20)
InChIKeyGSUOPDOIYVAILU-UHFFFAOYSA-N
XLogP3.21
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1H-imidazol-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 5-(1H-imidazol-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxylate (CID 70407125) is ethyl 5-(1H-imidazol-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 5-(1H-imidazol-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 5-(1H-imidazol-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxylate is CCOC(=O)c1cc2c(cn1)[nH]c1cccc(Cc3ncc[nH]3)c12.
What is the InChIKey of ethyl 5-(1H-imidazol-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is GSUOPDOIYVAILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2/c1-2-24-18(23)14-9-12-15(10-21-14)22-13-5-3-4-11(17(12)13)8-16-19-6-7-20-16/h3-7,9-10,22H,2,8H2,1H3,(H,19,20).
What are the key properties of ethyl 5-(1H-imidazol-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
ethyl 5-(1H-imidazol-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 320.35 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1H-imidazol-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 70407125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).