propan-2-yl 5-[(3-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate

C24H23FN2O4 — CID 54499401

IUPACpropan-2-yl 5-[(3-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOCc1c(C(=O)OC(C)C)ncc2[nH]c3cccc(OCc4cccc(F)c4)c3c12
InChIInChI=1S/C24H23FN2O4/c1-14(2)31-24(28)23-17(13-29-3)21-19(11-26-23)27-18-8-5-9-20(22(18)21)30-12-15-6-4-7-16(25)10-15/h4-11,14,27H,12-13H2,1-3H3
InChIKeyYBJHCYGUXBLKFF-UHFFFAOYSA-N
MW422.46 g/mol
LogP5.15
Rot. Bonds7

About propan-2-yl 5-[(3-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate

propan-2-yl 5-[(3-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 54499401) has the molecular formula C24H23FN2O4 and a molecular weight of 422.46 g/mol. Its IUPAC name is propan-2-yl 5-[(3-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[(3-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID54499401
Molecular FormulaC24H23FN2O4
Molecular Weight422.46 g/mol
Exact Mass422.16
IUPAC Namepropan-2-yl 5-[(3-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOCc1c(C(=O)OC(C)C)ncc2[nH]c3cccc(OCc4cccc(F)c4)c3c12
InChIInChI=1S/C24H23FN2O4/c1-14(2)31-24(28)23-17(13-29-3)21-19(11-26-23)27-18-8-5-9-20(22(18)21)30-12-15-6-4-7-16(25)10-15/h4-11,14,27H,12-13H2,1-3H3
InChIKeyYBJHCYGUXBLKFF-UHFFFAOYSA-N
XLogP5.15
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.46
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 5-[(3-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate with MolForge

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Related Compounds

propan-2-yl 4-(methoxymethyl)-5-[(3-methylphenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 54216996
propan-2-yl 4-(methoxymethyl)-5-propan-2-yloxy-9H-pyrido[3,4-b]indole-3-carboxylate
CID 177138888
ethyl 5-[(4-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13392780
ethyl 4-(methoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13392789
[5-[(2-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate
CID 67938361
propan-2-yl 4-(methoxymethyl)-6-[(3-methylphenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 4-(methoxymethyl)-6-[(4-methylphenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 158639288
ethyl 5-(5-ethoxycarbonylfuran-2-yl)oxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 54333998
ethyl 5-cyclobutyloxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 14456193
propan-2-yl 4-(4-chlorophenyl)-15-(methoxymethyl)-3,5,10,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylate
CID 57130755
ethyl 5-(cyclohexylmethoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 14456197
propan-2-yl 6-(3-cyanophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 54192895
ethyl 6-(4-fluorophenyl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 177138867

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[(3-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of propan-2-yl 5-[(3-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate (CID 54499401) is propan-2-yl 5-[(3-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-[(3-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for propan-2-yl 5-[(3-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate is COCc1c(C(=O)OC(C)C)ncc2[nH]c3cccc(OCc4cccc(F)c4)c3c12.
What is the InChIKey of propan-2-yl 5-[(3-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is YBJHCYGUXBLKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O4/c1-14(2)31-24(28)23-17(13-29-3)21-19(11-26-23)27-18-8-5-9-20(22(18)21)30-12-15-6-4-7-16(25)10-15/h4-11,14,27H,12-13H2,1-3H3.
What are the key properties of propan-2-yl 5-[(3-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
propan-2-yl 5-[(3-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 422.46 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[(3-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 54499401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).