ethyl 6-[(4-fluorophenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate

C21H17FN2O3 — CID 54005110

IUPACethyl 6-[(4-fluorophenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c(cn1)[nH]c1ccc(OCc3ccc(F)cc3)cc12
InChIInChI=1S/C21H17FN2O3/c1-2-26-21(25)19-10-17-16-9-15(7-8-18(16)24-20(17)11-23-19)27-12-13-3-5-14(22)6-4-13/h3-11,24H,2,12H2,1H3
InChIKeyKOHRKIILFCKMGU-UHFFFAOYSA-N
MW364.38 g/mol
LogP4.61
Rot. Bonds5

About ethyl 6-[(4-fluorophenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate

ethyl 6-[(4-fluorophenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 54005110) has the molecular formula C21H17FN2O3 and a molecular weight of 364.38 g/mol. Its IUPAC name is ethyl 6-[(4-fluorophenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(4-fluorophenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID54005110
Molecular FormulaC21H17FN2O3
Molecular Weight364.38 g/mol
Exact Mass364.12
IUPAC Nameethyl 6-[(4-fluorophenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c(cn1)[nH]c1ccc(OCc3ccc(F)cc3)cc12
InChIInChI=1S/C21H17FN2O3/c1-2-26-21(25)19-10-17-16-9-15(7-8-18(16)24-20(17)11-23-19)27-12-13-3-5-14(22)6-4-13/h3-11,24H,2,12H2,1H3
InChIKeyKOHRKIILFCKMGU-UHFFFAOYSA-N
XLogP4.61
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(4-fluorophenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 6-[(4-fluorophenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate (CID 54005110) is ethyl 6-[(4-fluorophenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 6-[(4-fluorophenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 6-[(4-fluorophenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate is CCOC(=O)c1cc2c(cn1)[nH]c1ccc(OCc3ccc(F)cc3)cc12.
What is the InChIKey of ethyl 6-[(4-fluorophenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is KOHRKIILFCKMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O3/c1-2-26-21(25)19-10-17-16-9-15(7-8-18(16)24-20(17)11-23-19)27-12-13-3-5-14(22)6-4-13/h3-11,24H,2,12H2,1H3.
What are the key properties of ethyl 6-[(4-fluorophenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate?
ethyl 6-[(4-fluorophenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 364.38 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(4-fluorophenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 54005110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).