ethyl 9-bromo-4-hydroxy-5-phenylpyrido[4,3-b]indole-3-carboxylate

C20H15BrN2O3 — CID 68832076

IUPACethyl 9-bromo-4-hydroxy-5-phenylpyrido[4,3-b]indole-3-carboxylate
SMILESCCOC(=O)c1ncc2c3c(Br)cccc3n(-c3ccccc3)c2c1O
InChIInChI=1S/C20H15BrN2O3/c1-2-26-20(25)17-19(24)18-13(11-22-17)16-14(21)9-6-10-15(16)23(18)12-7-4-3-5-8-12/h3-11,24H,2H2,1H3
InChIKeyPXNLIQLXRKTSKJ-UHFFFAOYSA-N
MW411.26 g/mol
LogP4.82
Rot. Bonds3

About ethyl 9-bromo-4-hydroxy-5-phenylpyrido[4,3-b]indole-3-carboxylate

ethyl 9-bromo-4-hydroxy-5-phenylpyrido[4,3-b]indole-3-carboxylate (PubChem CID 68832076) has the molecular formula C20H15BrN2O3 and a molecular weight of 411.26 g/mol. Its IUPAC name is ethyl 9-bromo-4-hydroxy-5-phenylpyrido[4,3-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 9-bromo-4-hydroxy-5-phenylpyrido[4,3-b]indole-3-carboxylate
PubChem CID68832076
Molecular FormulaC20H15BrN2O3
Molecular Weight411.26 g/mol
Exact Mass410.03
IUPAC Nameethyl 9-bromo-4-hydroxy-5-phenylpyrido[4,3-b]indole-3-carboxylate
SMILESCCOC(=O)c1ncc2c3c(Br)cccc3n(-c3ccccc3)c2c1O
InChIInChI=1S/C20H15BrN2O3/c1-2-26-20(25)17-19(24)18-13(11-22-17)16-14(21)9-6-10-15(16)23(18)12-7-4-3-5-8-12/h3-11,24H,2H2,1H3
InChIKeyPXNLIQLXRKTSKJ-UHFFFAOYSA-N
XLogP4.82
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.26
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-bromo-4-hydroxy-5-phenylpyrido[4,3-b]indole-3-carboxylate?
The IUPAC name of ethyl 9-bromo-4-hydroxy-5-phenylpyrido[4,3-b]indole-3-carboxylate (CID 68832076) is ethyl 9-bromo-4-hydroxy-5-phenylpyrido[4,3-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 9-bromo-4-hydroxy-5-phenylpyrido[4,3-b]indole-3-carboxylate?
The canonical SMILES for ethyl 9-bromo-4-hydroxy-5-phenylpyrido[4,3-b]indole-3-carboxylate is CCOC(=O)c1ncc2c3c(Br)cccc3n(-c3ccccc3)c2c1O.
What is the InChIKey of ethyl 9-bromo-4-hydroxy-5-phenylpyrido[4,3-b]indole-3-carboxylate?
The InChIKey is PXNLIQLXRKTSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O3/c1-2-26-20(25)17-19(24)18-13(11-22-17)16-14(21)9-6-10-15(16)23(18)12-7-4-3-5-8-12/h3-11,24H,2H2,1H3.
What are the key properties of ethyl 9-bromo-4-hydroxy-5-phenylpyrido[4,3-b]indole-3-carboxylate?
ethyl 9-bromo-4-hydroxy-5-phenylpyrido[4,3-b]indole-3-carboxylate has a molecular weight of 411.26 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-bromo-4-hydroxy-5-phenylpyrido[4,3-b]indole-3-carboxylate is sourced from PubChem (CID 68832076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).