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

C20H16N2O2 — CID 52943278

IUPAC1-phenylethyl 9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCC(OC(=O)c1cc2c(cn1)[nH]c1ccccc12)c1ccccc1
InChIInChI=1S/C20H16N2O2/c1-13(14-7-3-2-4-8-14)24-20(23)18-11-16-15-9-5-6-10-17(15)22-19(16)12-21-18/h2-13,22H,1H3
InChIKeyFKRRGAJQEMJONC-UHFFFAOYSA-N
MW316.36 g/mol
LogP4.63
Rot. Bonds3

About 1-phenylethyl 9H-pyrido[3,4-b]indole-3-carboxylate

1-phenylethyl 9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 52943278) has the molecular formula C20H16N2O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is 1-phenylethyl 9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Name1-phenylethyl 9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID52943278
Molecular FormulaC20H16N2O2
Molecular Weight316.36 g/mol
Exact Mass316.12
IUPAC Name1-phenylethyl 9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCC(OC(=O)c1cc2c(cn1)[nH]c1ccccc12)c1ccccc1
InChIInChI=1S/C20H16N2O2/c1-13(14-7-3-2-4-8-14)24-20(23)18-11-16-15-9-5-6-10-17(15)22-19(16)12-21-18/h2-13,22H,1H3
InChIKeyFKRRGAJQEMJONC-UHFFFAOYSA-N
XLogP4.63
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 ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of 1-phenylethyl 9H-pyrido[3,4-b]indole-3-carboxylate (CID 52943278) is 1-phenylethyl 9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for 1-phenylethyl 9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for 1-phenylethyl 9H-pyrido[3,4-b]indole-3-carboxylate is CC(OC(=O)c1cc2c(cn1)[nH]c1ccccc12)c1ccccc1.
What is the InChIKey of 1-phenylethyl 9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is FKRRGAJQEMJONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2/c1-13(14-7-3-2-4-8-14)24-20(23)18-11-16-15-9-5-6-10-17(15)22-19(16)12-21-18/h2-13,22H,1H3.
What are the key properties of 1-phenylethyl 9H-pyrido[3,4-b]indole-3-carboxylate?
1-phenylethyl 9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 52943278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).