ethyl 7-[(1R)-6-methoxy-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-7-oxoheptanoate

C28H31F3N2O4 — CID 92773023

IUPACethyl 7-[(1R)-6-methoxy-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-7-oxoheptanoate
SMILESCCOC(=O)CCCCCC(=O)N1CCc2c([nH]c3ccc(OC)cc23)[C@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H31F3N2O4/c1-3-37-25(35)11-6-4-5-10-24(34)33-15-14-21-22-17-20(36-2)12-13-23(22)32-26(21)27(33)18-8-7-9-19(16-18)28(29,30)31/h7-9,12-13,16-17,27,32H,3-6,10-11,14-15H2,1-2H3/t27-/m1/s1
InChIKeyBOXDDFNSLLMOAX-HHHXNRCGSA-N
MW516.56 g/mol
LogP6.18
Rot. Bonds9

About ethyl 7-[(1R)-6-methoxy-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-7-oxoheptanoate

ethyl 7-[(1R)-6-methoxy-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-7-oxoheptanoate (PubChem CID 92773023) has the molecular formula C28H31F3N2O4 and a molecular weight of 516.56 g/mol. Its IUPAC name is ethyl 7-[(1R)-6-methoxy-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-7-oxoheptanoate.

Molecular Properties

Compound Nameethyl 7-[(1R)-6-methoxy-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-7-oxoheptanoate
PubChem CID92773023
Molecular FormulaC28H31F3N2O4
Molecular Weight516.56 g/mol
Exact Mass516.22
IUPAC Nameethyl 7-[(1R)-6-methoxy-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-7-oxoheptanoate
SMILESCCOC(=O)CCCCCC(=O)N1CCc2c([nH]c3ccc(OC)cc23)[C@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H31F3N2O4/c1-3-37-25(35)11-6-4-5-10-24(34)33-15-14-21-22-17-20(36-2)12-13-23(22)32-26(21)27(33)18-8-7-9-19(16-18)28(29,30)31/h7-9,12-13,16-17,27,32H,3-6,10-11,14-15H2,1-2H3/t27-/m1/s1
InChIKeyBOXDDFNSLLMOAX-HHHXNRCGSA-N
XLogP6.18
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.56
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 7-[(1R)-6-methoxy-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-7-oxoheptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 7-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-7-oxoheptanoate
CID 46103032
1-[(1S)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92734709
ethyl 4-[(1R)-6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutanoate
CID 98410093
1-[(1S)-6-methoxy-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylmethoxyethanone
CID 92820559
ethyl 3-[[(1S)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate
CID 92745571
1-[1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
CID 46259329
(3-methoxyphenyl)-(6-methoxy-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 164616850
1-[1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[(4-fluorophenyl)methylsulfanyl]ethanone
CID 20876997
1-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730443
N-cyclohexyl-6-methoxy-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 17026746
1-[6-methoxy-1-(methylaminomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]dodecan-1-one
CID 3814982
6-methoxy-N-(3-methoxyphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 50759130

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(1R)-6-methoxy-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-7-oxoheptanoate?
The IUPAC name of ethyl 7-[(1R)-6-methoxy-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-7-oxoheptanoate (CID 92773023) is ethyl 7-[(1R)-6-methoxy-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-7-oxoheptanoate.
What is the SMILES notation for ethyl 7-[(1R)-6-methoxy-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-7-oxoheptanoate?
The canonical SMILES for ethyl 7-[(1R)-6-methoxy-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-7-oxoheptanoate is CCOC(=O)CCCCCC(=O)N1CCc2c([nH]c3ccc(OC)cc23)[C@H]1c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 7-[(1R)-6-methoxy-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-7-oxoheptanoate?
The InChIKey is BOXDDFNSLLMOAX-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H31F3N2O4/c1-3-37-25(35)11-6-4-5-10-24(34)33-15-14-21-22-17-20(36-2)12-13-23(22)32-26(21)27(33)18-8-7-9-19(16-18)28(29,30)31/h7-9,12-13,16-17,27,32H,3-6,10-11,14-15H2,1-2H3/t27-/m1/s1.
What are the key properties of ethyl 7-[(1R)-6-methoxy-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-7-oxoheptanoate?
ethyl 7-[(1R)-6-methoxy-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-7-oxoheptanoate has a molecular weight of 516.56 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(1R)-6-methoxy-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-7-oxoheptanoate is sourced from PubChem (CID 92773023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).