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

C27H24ClF3N2O3 — CID 46102982

IUPAC2-chloro-1-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
SMILESCCC(Cl)C(=O)N1CCc2c([nH]c3ccc(OC)cc23)C1c1ccc(-c2ccccc2C(F)(F)F)o1
InChIInChI=1S/C27H24ClF3N2O3/c1-3-20(28)26(34)33-13-12-16-18-14-15(35-2)8-9-21(18)32-24(16)25(33)23-11-10-22(36-23)17-6-4-5-7-19(17)27(29,30)31/h4-11,14,20,25,32H,3,12-13H2,1-2H3
InChIKeyXJKWMXUTCOLPKY-UHFFFAOYSA-N
MW516.95 g/mol
LogP6.95
Rot. Bonds5

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

2-chloro-1-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one (PubChem CID 46102982) has the molecular formula C27H24ClF3N2O3 and a molecular weight of 516.95 g/mol. Its IUPAC name is 2-chloro-1-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one.

Molecular Properties

Compound Name2-chloro-1-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
PubChem CID46102982
Molecular FormulaC27H24ClF3N2O3
Molecular Weight516.95 g/mol
Exact Mass516.14
IUPAC Name2-chloro-1-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
SMILESCCC(Cl)C(=O)N1CCc2c([nH]c3ccc(OC)cc23)C1c1ccc(-c2ccccc2C(F)(F)F)o1
InChIInChI=1S/C27H24ClF3N2O3/c1-3-20(28)26(34)33-13-12-16-18-14-15(35-2)8-9-21(18)32-24(16)25(33)23-11-10-22(36-23)17-6-4-5-7-19(17)27(29,30)31/h4-11,14,20,25,32H,3,12-13H2,1-2H3
InChIKeyXJKWMXUTCOLPKY-UHFFFAOYSA-N
XLogP6.95
TPSA58.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.95
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one?
The IUPAC name of 2-chloro-1-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one (CID 46102982) is 2-chloro-1-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one.
What is the SMILES notation for 2-chloro-1-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one?
The canonical SMILES for 2-chloro-1-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one is CCC(Cl)C(=O)N1CCc2c([nH]c3ccc(OC)cc23)C1c1ccc(-c2ccccc2C(F)(F)F)o1.
What is the InChIKey of 2-chloro-1-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one?
The InChIKey is XJKWMXUTCOLPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N2O3/c1-3-20(28)26(34)33-13-12-16-18-14-15(35-2)8-9-21(18)32-24(16)25(33)23-11-10-22(36-23)17-6-4-5-7-19(17)27(29,30)31/h4-11,14,20,25,32H,3,12-13H2,1-2H3.
What are the key properties of 2-chloro-1-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one?
2-chloro-1-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one has a molecular weight of 516.95 g/mol, XLogP of 6.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one is sourced from PubChem (CID 46102982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).