ethyl 9-(4-fluorophenyl)pyrido[3,4-b]indole-3-carboxylate;hydrobromide

C20H16BrFN2O2 — CID 46907522

IUPACethyl 9-(4-fluorophenyl)pyrido[3,4-b]indole-3-carboxylate;hydrobromide
SMILESBr.CCOC(=O)c1cc2c3ccccc3n(-c3ccc(F)cc3)c2cn1
InChIInChI=1S/C20H15FN2O2.BrH/c1-2-25-20(24)17-11-16-15-5-3-4-6-18(15)23(19(16)12-22-17)14-9-7-13(21)8-10-14;/h3-12H,2H2,1H3;1H
InChIKeyHEAGOBUEOPUCOV-UHFFFAOYSA-N
MW415.26 g/mol
LogP5.07
Rot. Bonds3

About ethyl 9-(4-fluorophenyl)pyrido[3,4-b]indole-3-carboxylate;hydrobromide

ethyl 9-(4-fluorophenyl)pyrido[3,4-b]indole-3-carboxylate;hydrobromide (PubChem CID 46907522) has the molecular formula C20H16BrFN2O2 and a molecular weight of 415.26 g/mol. Its IUPAC name is ethyl 9-(4-fluorophenyl)pyrido[3,4-b]indole-3-carboxylate;hydrobromide.

Molecular Properties

Compound Nameethyl 9-(4-fluorophenyl)pyrido[3,4-b]indole-3-carboxylate;hydrobromide
PubChem CID46907522
Molecular FormulaC20H16BrFN2O2
Molecular Weight415.26 g/mol
Exact Mass414.04
IUPAC Nameethyl 9-(4-fluorophenyl)pyrido[3,4-b]indole-3-carboxylate;hydrobromide
SMILESBr.CCOC(=O)c1cc2c3ccccc3n(-c3ccc(F)cc3)c2cn1
InChIInChI=1S/C20H15FN2O2.BrH/c1-2-25-20(24)17-11-16-15-5-3-4-6-18(15)23(19(16)12-22-17)14-9-7-13(21)8-10-14;/h3-12H,2H2,1H3;1H
InChIKeyHEAGOBUEOPUCOV-UHFFFAOYSA-N
XLogP5.07
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.26
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-(4-fluorophenyl)pyrido[3,4-b]indole-3-carboxylate;hydrobromide?
The IUPAC name of ethyl 9-(4-fluorophenyl)pyrido[3,4-b]indole-3-carboxylate;hydrobromide (CID 46907522) is ethyl 9-(4-fluorophenyl)pyrido[3,4-b]indole-3-carboxylate;hydrobromide.
What is the SMILES notation for ethyl 9-(4-fluorophenyl)pyrido[3,4-b]indole-3-carboxylate;hydrobromide?
The canonical SMILES for ethyl 9-(4-fluorophenyl)pyrido[3,4-b]indole-3-carboxylate;hydrobromide is Br.CCOC(=O)c1cc2c3ccccc3n(-c3ccc(F)cc3)c2cn1.
What is the InChIKey of ethyl 9-(4-fluorophenyl)pyrido[3,4-b]indole-3-carboxylate;hydrobromide?
The InChIKey is HEAGOBUEOPUCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O2.BrH/c1-2-25-20(24)17-11-16-15-5-3-4-6-18(15)23(19(16)12-22-17)14-9-7-13(21)8-10-14;/h3-12H,2H2,1H3;1H.
What are the key properties of ethyl 9-(4-fluorophenyl)pyrido[3,4-b]indole-3-carboxylate;hydrobromide?
ethyl 9-(4-fluorophenyl)pyrido[3,4-b]indole-3-carboxylate;hydrobromide has a molecular weight of 415.26 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-(4-fluorophenyl)pyrido[3,4-b]indole-3-carboxylate;hydrobromide is sourced from PubChem (CID 46907522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).