ethyl 2-[6-methoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylacetate

C31H31F3N2O3 — CID 59819991

IUPACethyl 2-[6-methoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylacetate
SMILESCCOC(=O)C(c1ccccc1)N1CCc2c([nH]c3ccc(OC)cc23)C1CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H31F3N2O3/c1-3-39-30(37)29(21-7-5-4-6-8-21)36-18-17-24-25-19-23(38-2)14-15-26(25)35-28(24)27(36)16-11-20-9-12-22(13-10-20)31(32,33)34/h4-10,12-15,19,27,29,35H,3,11,16-18H2,1-2H3
InChIKeyYIPWEMPMQNBUES-UHFFFAOYSA-N
MW536.59 g/mol
LogP7.03
Rot. Bonds8

About ethyl 2-[6-methoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylacetate

ethyl 2-[6-methoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylacetate (PubChem CID 59819991) has the molecular formula C31H31F3N2O3 and a molecular weight of 536.59 g/mol. Its IUPAC name is ethyl 2-[6-methoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[6-methoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylacetate
PubChem CID59819991
Molecular FormulaC31H31F3N2O3
Molecular Weight536.59 g/mol
Exact Mass536.23
IUPAC Nameethyl 2-[6-methoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylacetate
SMILESCCOC(=O)C(c1ccccc1)N1CCc2c([nH]c3ccc(OC)cc23)C1CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H31F3N2O3/c1-3-39-30(37)29(21-7-5-4-6-8-21)36-18-17-24-25-19-23(38-2)14-15-26(25)35-28(24)27(36)16-11-20-9-12-22(13-10-20)31(32,33)34/h4-10,12-15,19,27,29,35H,3,11,16-18H2,1-2H3
InChIKeyYIPWEMPMQNBUES-UHFFFAOYSA-N
XLogP7.03
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.59
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-methoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylacetate?
The IUPAC name of ethyl 2-[6-methoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylacetate (CID 59819991) is ethyl 2-[6-methoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylacetate.
What is the SMILES notation for ethyl 2-[6-methoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylacetate?
The canonical SMILES for ethyl 2-[6-methoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylacetate is CCOC(=O)C(c1ccccc1)N1CCc2c([nH]c3ccc(OC)cc23)C1CCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-[6-methoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylacetate?
The InChIKey is YIPWEMPMQNBUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N2O3/c1-3-39-30(37)29(21-7-5-4-6-8-21)36-18-17-24-25-19-23(38-2)14-15-26(25)35-28(24)27(36)16-11-20-9-12-22(13-10-20)31(32,33)34/h4-10,12-15,19,27,29,35H,3,11,16-18H2,1-2H3.
What are the key properties of ethyl 2-[6-methoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylacetate?
ethyl 2-[6-methoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylacetate has a molecular weight of 536.59 g/mol, XLogP of 7.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-methoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylacetate is sourced from PubChem (CID 59819991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).