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

C20H16N2O2 — CID 14641124

IUPACethyl 3-phenyl-9H-pyrido[3,4-b]indole-1-carboxylate
SMILESCCOC(=O)c1nc(-c2ccccc2)cc2c1[nH]c1ccccc12
InChIInChI=1S/C20H16N2O2/c1-2-24-20(23)19-18-15(14-10-6-7-11-16(14)21-18)12-17(22-19)13-8-4-3-5-9-13/h3-12,21H,2H2,1H3
InChIKeyNKSQNODDPFWRIQ-UHFFFAOYSA-N
MW316.36 g/mol
LogP4.56
Rot. Bonds3

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

ethyl 3-phenyl-9H-pyrido[3,4-b]indole-1-carboxylate (PubChem CID 14641124) has the molecular formula C20H16N2O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is ethyl 3-phenyl-9H-pyrido[3,4-b]indole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-phenyl-9H-pyrido[3,4-b]indole-1-carboxylate
PubChem CID14641124
Molecular FormulaC20H16N2O2
Molecular Weight316.36 g/mol
Exact Mass316.12
IUPAC Nameethyl 3-phenyl-9H-pyrido[3,4-b]indole-1-carboxylate
SMILESCCOC(=O)c1nc(-c2ccccc2)cc2c1[nH]c1ccccc12
InChIInChI=1S/C20H16N2O2/c1-2-24-20(23)19-18-15(14-10-6-7-11-16(14)21-18)12-17(22-19)13-8-4-3-5-9-13/h3-12,21H,2H2,1H3
InChIKeyNKSQNODDPFWRIQ-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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenyl-9H-pyrido[3,4-b]indole-1-carboxylate?
The IUPAC name of ethyl 3-phenyl-9H-pyrido[3,4-b]indole-1-carboxylate (CID 14641124) is ethyl 3-phenyl-9H-pyrido[3,4-b]indole-1-carboxylate.
What is the SMILES notation for ethyl 3-phenyl-9H-pyrido[3,4-b]indole-1-carboxylate?
The canonical SMILES for ethyl 3-phenyl-9H-pyrido[3,4-b]indole-1-carboxylate is CCOC(=O)c1nc(-c2ccccc2)cc2c1[nH]c1ccccc12.
What is the InChIKey of ethyl 3-phenyl-9H-pyrido[3,4-b]indole-1-carboxylate?
The InChIKey is NKSQNODDPFWRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2/c1-2-24-20(23)19-18-15(14-10-6-7-11-16(14)21-18)12-17(22-19)13-8-4-3-5-9-13/h3-12,21H,2H2,1H3.
What are the key properties of ethyl 3-phenyl-9H-pyrido[3,4-b]indole-1-carboxylate?
ethyl 3-phenyl-9H-pyrido[3,4-b]indole-1-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 3-phenyl-9H-pyrido[3,4-b]indole-1-carboxylate is sourced from PubChem (CID 14641124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).