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

C26H26F2N4O2 — CID 123394588

IUPACethyl 2-[4-fluoro-7-[4-[(4-fluorophenyl)methyl]-5-methyltriazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate
SMILESCCOC(=O)Cc1c2n(c3c(F)cccc13)CC(n1nnc(Cc3ccc(F)cc3)c1C)CC2
InChIInChI=1S/C26H26F2N4O2/c1-3-34-25(33)14-21-20-5-4-6-22(28)26(20)31-15-19(11-12-24(21)31)32-16(2)23(29-30-32)13-17-7-9-18(27)10-8-17/h4-10,19H,3,11-15H2,1-2H3
InChIKeyYABWHPCDSKRBPH-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.70
Rot. Bonds6

About 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

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 (PubChem CID 123394588) has the molecular formula C26H26F2N4O2 and a molecular weight of 464.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 2-[4-fluoro-7-[4-[(4-fluorophenyl)methyl]-5-methyltriazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate
PubChem CID123394588
Molecular FormulaC26H26F2N4O2
Molecular Weight464.52 g/mol
Exact Mass464.20
IUPAC Nameethyl 2-[4-fluoro-7-[4-[(4-fluorophenyl)methyl]-5-methyltriazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate
SMILESCCOC(=O)Cc1c2n(c3c(F)cccc13)CC(n1nnc(Cc3ccc(F)cc3)c1C)CC2
InChIInChI=1S/C26H26F2N4O2/c1-3-34-25(33)14-21-20-5-4-6-22(28)26(20)31-15-19(11-12-24(21)31)32-16(2)23(29-30-32)13-17-7-9-18(27)10-8-17/h4-10,19H,3,11-15H2,1-2H3
InChIKeyYABWHPCDSKRBPH-UHFFFAOYSA-N
XLogP4.70
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[(7S)-4-fluoro-7-hydroxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 68507023
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
propyl 2-[7-(5-methyltriazol-1-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate
CID 59487242
ethyl 3-[4-[4-[(4-fluorophenyl)methyl]-1-oxophthalazin-2-yl]piperidin-1-yl]propanoate
CID 110187573
ethyl 3-[1,3-bis(2-ethoxy-2-oxoethyl)-7-fluoroindol-2-yl]propanoate
CID 145226825
ethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 2764580
2-[(7S)-7-[[2-(4-fluorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 58349690
1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(4-fluorophenyl)ethanone;ethane
CID 145332468
2-[4-(2-ethoxy-2-oxoethyl)-8-fluoro-1-oxophthalazin-2-yl]acetic acid
CID 142710325
ethyl 5-cyclopropyl-1-(4-fluorophenyl)pyrazole-4-carboxylate
CID 63234939
N-[(2,5-difluorophenyl)methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119709612

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)Cc1c2n(c3c(F)cccc13)CC(n1nnc(Cc3ccc(F)cc3)c1C)CC2.
What is the InChIKey of 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?
The InChIKey is YABWHPCDSKRBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O2/c1-3-34-25(33)14-21-20-5-4-6-22(28)26(20)31-15-19(11-12-24(21)31)32-16(2)23(29-30-32)13-17-7-9-18(27)10-8-17/h4-10,19H,3,11-15H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 464.52 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123394588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).