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

C27H23F3N2O5 — CID 46102979

IUPACmethyl 3-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N1CCc2c([nH]c3ccc(OC)cc23)C1c1ccc(-c2ccccc2C(F)(F)F)o1
InChIInChI=1S/C27H23F3N2O5/c1-35-15-7-8-20-18(13-15)16-11-12-32(23(33)14-24(34)36-2)26(25(16)31-20)22-10-9-21(37-22)17-5-3-4-6-19(17)27(28,29)30/h3-10,13,26,31H,11-12,14H2,1-2H3
InChIKeyLTGCVURKESMZOC-UHFFFAOYSA-N
MW512.48 g/mol
LogP5.49
Rot. Bonds5

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

methyl 3-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropanoate (PubChem CID 46102979) has the molecular formula C27H23F3N2O5 and a molecular weight of 512.48 g/mol. Its IUPAC name is methyl 3-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropanoate
PubChem CID46102979
Molecular FormulaC27H23F3N2O5
Molecular Weight512.48 g/mol
Exact Mass512.16
IUPAC Namemethyl 3-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N1CCc2c([nH]c3ccc(OC)cc23)C1c1ccc(-c2ccccc2C(F)(F)F)o1
InChIInChI=1S/C27H23F3N2O5/c1-35-15-7-8-20-18(13-15)16-11-12-32(23(33)14-24(34)36-2)26(25(16)31-20)22-10-9-21(37-22)17-5-3-4-6-19(17)27(28,29)30/h3-10,13,26,31H,11-12,14H2,1-2H3
InChIKeyLTGCVURKESMZOC-UHFFFAOYSA-N
XLogP5.49
TPSA84.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.48
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropanoate?
The IUPAC name of methyl 3-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropanoate (CID 46102979) is methyl 3-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropanoate?
The canonical SMILES for methyl 3-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropanoate is COC(=O)CC(=O)N1CCc2c([nH]c3ccc(OC)cc23)C1c1ccc(-c2ccccc2C(F)(F)F)o1.
What is the InChIKey of methyl 3-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropanoate?
The InChIKey is LTGCVURKESMZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O5/c1-35-15-7-8-20-18(13-15)16-11-12-32(23(33)14-24(34)36-2)26(25(16)31-20)22-10-9-21(37-22)17-5-3-4-6-19(17)27(28,29)30/h3-10,13,26,31H,11-12,14H2,1-2H3.
What are the key properties of methyl 3-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropanoate?
methyl 3-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropanoate has a molecular weight of 512.48 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropanoate is sourced from PubChem (CID 46102979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).