ethyl 2-[7-[5-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate

C26H25F3N4O3 — CID 151106062

IUPACethyl 2-[7-[5-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate
SMILESCCOC(=O)Cc1c2n(c3ccccc13)CC(n1nncc1C(O)(c1ccccc1)C(F)(F)F)CC2
InChIInChI=1S/C26H25F3N4O3/c1-2-36-24(34)14-20-19-10-6-7-11-21(19)32-16-18(12-13-22(20)32)33-23(15-30-31-33)25(35,26(27,28)29)17-8-4-3-5-9-17/h3-11,15,18,35H,2,12-14,16H2,1H3
InChIKeyMPDBEVIGPBGKEN-UHFFFAOYSA-N
MW498.51 g/mol
LogP4.32
Rot. Bonds6

About ethyl 2-[7-[5-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate

ethyl 2-[7-[5-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate (PubChem CID 151106062) has the molecular formula C26H25F3N4O3 and a molecular weight of 498.51 g/mol. Its IUPAC name is ethyl 2-[7-[5-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-[5-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate
PubChem CID151106062
Molecular FormulaC26H25F3N4O3
Molecular Weight498.51 g/mol
Exact Mass498.19
IUPAC Nameethyl 2-[7-[5-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate
SMILESCCOC(=O)Cc1c2n(c3ccccc13)CC(n1nncc1C(O)(c1ccccc1)C(F)(F)F)CC2
InChIInChI=1S/C26H25F3N4O3/c1-2-36-24(34)14-20-19-10-6-7-11-21(19)32-16-18(12-13-22(20)32)33-23(15-30-31-33)25(35,26(27,28)29)17-8-4-3-5-9-17/h3-11,15,18,35H,2,12-14,16H2,1H3
InChIKeyMPDBEVIGPBGKEN-UHFFFAOYSA-N
XLogP4.32
TPSA82.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[7-[5-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate with MolForge

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Related Compounds

propyl 2-[7-(5-methyltriazol-1-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate
CID 59487242
2-[7-[5-[1-(4-fluorophenyl)ethenyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 46892775
ethyl 2-[4-fluoro-7-[4-[(4-fluorophenyl)methyl]-5-methyltriazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate
CID 123394588
2-[7-[4-[4-(2-hydroxypropan-2-yl)phenyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 46891998
propyl 2-(7-methylsulfonyloxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)acetate
CID 59487252
2-[(7R)-7-[methyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 54583708
ethyl 2-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetate
CID 151007121
2-[4-fluoro-7-[5-(2-methylphosphanylideneethyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 90760332
2-[(7R)-7-[[2-[4-fluoro-2-(trifluoromethyl)phenyl]acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 54586607
ethyl 2-(2-methyl-1-phenylindol-3-yl)acetate
CID 10541758
2-[7-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 76769579
ethyl 2-[10-(2-ethoxy-2-oxoethyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-3-yl]acetate
CID 4065674

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-[5-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate?
The IUPAC name of ethyl 2-[7-[5-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate (CID 151106062) is ethyl 2-[7-[5-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate.
What is the SMILES notation for ethyl 2-[7-[5-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate?
The canonical SMILES for ethyl 2-[7-[5-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate is CCOC(=O)Cc1c2n(c3ccccc13)CC(n1nncc1C(O)(c1ccccc1)C(F)(F)F)CC2.
What is the InChIKey of ethyl 2-[7-[5-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate?
The InChIKey is MPDBEVIGPBGKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O3/c1-2-36-24(34)14-20-19-10-6-7-11-21(19)32-16-18(12-13-22(20)32)33-23(15-30-31-33)25(35,26(27,28)29)17-8-4-3-5-9-17/h3-11,15,18,35H,2,12-14,16H2,1H3.
What are the key properties of ethyl 2-[7-[5-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate?
ethyl 2-[7-[5-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate has a molecular weight of 498.51 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-[5-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate is sourced from PubChem (CID 151106062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).