ethyl 5-[(4-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate

C23H21FN2O4 — CID 13392780

IUPACethyl 5-[(4-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1ncc2[nH]c3cccc(OCc4ccc(F)cc4)c3c2c1COC
InChIInChI=1S/C23H21FN2O4/c1-3-29-23(27)22-16(13-28-2)20-18(11-25-22)26-17-5-4-6-19(21(17)20)30-12-14-7-9-15(24)10-8-14/h4-11,26H,3,12-13H2,1-2H3
InChIKeyARJRZUOPYYOBEF-UHFFFAOYSA-N
MW408.43 g/mol
LogP4.76
Rot. Bonds7

About ethyl 5-[(4-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate

ethyl 5-[(4-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 13392780) has the molecular formula C23H21FN2O4 and a molecular weight of 408.43 g/mol. Its IUPAC name is ethyl 5-[(4-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID13392780
Molecular FormulaC23H21FN2O4
Molecular Weight408.43 g/mol
Exact Mass408.15
IUPAC Nameethyl 5-[(4-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1ncc2[nH]c3cccc(OCc4ccc(F)cc4)c3c2c1COC
InChIInChI=1S/C23H21FN2O4/c1-3-29-23(27)22-16(13-28-2)20-18(11-25-22)26-17-5-4-6-19(21(17)20)30-12-14-7-9-15(24)10-8-14/h4-11,26H,3,12-13H2,1-2H3
InChIKeyARJRZUOPYYOBEF-UHFFFAOYSA-N
XLogP4.76
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 5-[(4-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate (CID 13392780) is ethyl 5-[(4-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(4-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 5-[(4-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate is CCOC(=O)c1ncc2[nH]c3cccc(OCc4ccc(F)cc4)c3c2c1COC.
What is the InChIKey of ethyl 5-[(4-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is ARJRZUOPYYOBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O4/c1-3-29-23(27)22-16(13-28-2)20-18(11-25-22)26-17-5-4-6-19(21(17)20)30-12-14-7-9-15(24)10-8-14/h4-11,26H,3,12-13H2,1-2H3.
What are the key properties of ethyl 5-[(4-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
ethyl 5-[(4-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 408.43 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 13392780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).