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

C20H16N2O2 — CID 12795664

IUPACethyl 4-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1ncc2[nH]c3ccccc3c2c1-c1ccccc1
InChIInChI=1S/C20H16N2O2/c1-2-24-20(23)19-17(13-8-4-3-5-9-13)18-14-10-6-7-11-15(14)22-16(18)12-21-19/h3-12,22H,2H2,1H3
InChIKeyWVFRAJACDSWOGS-UHFFFAOYSA-N
MW316.36 g/mol
LogP4.56
Rot. Bonds3

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

ethyl 4-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 12795664) has the molecular formula C20H16N2O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is ethyl 4-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID12795664
Molecular FormulaC20H16N2O2
Molecular Weight316.36 g/mol
Exact Mass316.12
IUPAC Nameethyl 4-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1ncc2[nH]c3ccccc3c2c1-c1ccccc1
InChIInChI=1S/C20H16N2O2/c1-2-24-20(23)19-17(13-8-4-3-5-9-13)18-14-10-6-7-11-15(14)22-16(18)12-21-19/h3-12,22H,2H2,1H3
InChIKeyWVFRAJACDSWOGS-UHFFFAOYSA-N
XLogP4.56
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 6-bromo-4-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 54554879
ethyl 6-hydroxy-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13134017
ethyl 4-ethyl-6-iodo-9H-pyrido[3,4-b]indole-3-carboxylate
CID 54406749
ethyl 4-(methoxymethyl)-6-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 177138870
diethyl 4-methyl-5H-pyrido[4,3-b]indole-1,3-dicarboxylate
CID 102268938
ethyl 6-methoxy-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13133996
ethyl 6-(4-fluorophenyl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 177138867
ethyl 6-(dimethylcarbamoyl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13371564
triethyl 5-methyl-4-phenylpyridine-2,3,6-tricarboxylate
CID 14469073
ethyl 4-methyl-9H-carbazole-2-carboxylate
CID 14636527
ethyl 4-chloro-9H-carbazole-2-carboxylate
CID 59626415
ethyl 6,7-dimethoxy-4-(2-methoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 54083222

Frequently Asked Questions

What is the IUPAC name of ethyl 4-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 4-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate (CID 12795664) is ethyl 4-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 4-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 4-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate is CCOC(=O)c1ncc2[nH]c3ccccc3c2c1-c1ccccc1.
What is the InChIKey of ethyl 4-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is WVFRAJACDSWOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2/c1-2-24-20(23)19-17(13-8-4-3-5-9-13)18-14-10-6-7-11-15(14)22-16(18)12-21-19/h3-12,22H,2H2,1H3.
What are the key properties of ethyl 4-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate?
ethyl 4-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 12795664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).