ethyl 6-methyl-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate

C21H18N2O2 — CID 155564585

IUPACethyl 6-methyl-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c([nH]c3ccc(C)cc32)c(-c2ccccc2)n1
InChIInChI=1S/C21H18N2O2/c1-3-25-21(24)18-12-16-15-11-13(2)9-10-17(15)22-20(16)19(23-18)14-7-5-4-6-8-14/h4-12,22H,3H2,1-2H3
InChIKeyAOEUYHRVDRTEPA-UHFFFAOYSA-N
MW330.39 g/mol
LogP4.87
Rot. Bonds3

About ethyl 6-methyl-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate

ethyl 6-methyl-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 155564585) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is ethyl 6-methyl-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID155564585
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC Nameethyl 6-methyl-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c([nH]c3ccc(C)cc32)c(-c2ccccc2)n1
InChIInChI=1S/C21H18N2O2/c1-3-25-21(24)18-12-16-15-11-13(2)9-10-17(15)22-20(16)19(23-18)14-7-5-4-6-8-14/h4-12,22H,3H2,1-2H3
InChIKeyAOEUYHRVDRTEPA-UHFFFAOYSA-N
XLogP4.87
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 6-methyl-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate (CID 155564585) is ethyl 6-methyl-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 6-methyl-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 6-methyl-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate is CCOC(=O)c1cc2c([nH]c3ccc(C)cc32)c(-c2ccccc2)n1.
What is the InChIKey of ethyl 6-methyl-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is AOEUYHRVDRTEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2/c1-3-25-21(24)18-12-16-15-11-13(2)9-10-17(15)22-20(16)19(23-18)14-7-5-4-6-8-14/h4-12,22H,3H2,1-2H3.
What are the key properties of ethyl 6-methyl-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate?
ethyl 6-methyl-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 330.39 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 155564585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).