methyl 5-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-5-oxopentanoate

C29H27F3N2O5 — CID 46102950

IUPACmethyl 5-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N1CCc2c([nH]c3ccc(OC)cc23)C1c1ccc(-c2ccccc2C(F)(F)F)o1
InChIInChI=1S/C29H27F3N2O5/c1-37-17-10-11-22-20(16-17)18-14-15-34(25(35)8-5-9-26(36)38-2)28(27(18)33-22)24-13-12-23(39-24)19-6-3-4-7-21(19)29(30,31)32/h3-4,6-7,10-13,16,28,33H,5,8-9,14-15H2,1-2H3
InChIKeyZJWOSSALAJPSMU-UHFFFAOYSA-N
MW540.54 g/mol
LogP6.27
Rot. Bonds7

About methyl 5-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-5-oxopentanoate

methyl 5-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-5-oxopentanoate (PubChem CID 46102950) has the molecular formula C29H27F3N2O5 and a molecular weight of 540.54 g/mol. Its IUPAC name is methyl 5-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-5-oxopentanoate
PubChem CID46102950
Molecular FormulaC29H27F3N2O5
Molecular Weight540.54 g/mol
Exact Mass540.19
IUPAC Namemethyl 5-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N1CCc2c([nH]c3ccc(OC)cc23)C1c1ccc(-c2ccccc2C(F)(F)F)o1
InChIInChI=1S/C29H27F3N2O5/c1-37-17-10-11-22-20(16-17)18-14-15-34(25(35)8-5-9-26(36)38-2)28(27(18)33-22)24-13-12-23(39-24)19-6-3-4-7-21(19)29(30,31)32/h3-4,6-7,10-13,16,28,33H,5,8-9,14-15H2,1-2H3
InChIKeyZJWOSSALAJPSMU-UHFFFAOYSA-N
XLogP6.27
TPSA84.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.54
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze methyl 5-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-5-oxopentanoate?
The IUPAC name of methyl 5-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-5-oxopentanoate (CID 46102950) is methyl 5-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-5-oxopentanoate.
What is the SMILES notation for methyl 5-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-5-oxopentanoate?
The canonical SMILES for methyl 5-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-5-oxopentanoate is COC(=O)CCCC(=O)N1CCc2c([nH]c3ccc(OC)cc23)C1c1ccc(-c2ccccc2C(F)(F)F)o1.
What is the InChIKey of methyl 5-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-5-oxopentanoate?
The InChIKey is ZJWOSSALAJPSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N2O5/c1-37-17-10-11-22-20(16-17)18-14-15-34(25(35)8-5-9-26(36)38-2)28(27(18)33-22)24-13-12-23(39-24)19-6-3-4-7-21(19)29(30,31)32/h3-4,6-7,10-13,16,28,33H,5,8-9,14-15H2,1-2H3.
What are the key properties of methyl 5-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-5-oxopentanoate?
methyl 5-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-5-oxopentanoate has a molecular weight of 540.54 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 46102950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).