2-[4-fluoro-7-[5-(2-methylphosphanylideneethyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

C19H20FN4O2P — CID 90760332

IUPAC2-[4-fluoro-7-[5-(2-methylphosphanylideneethyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESC/P=C/Cc1cnnn1C1CCc2c(CC(=O)O)c3cccc(F)c3n2C1
InChIInChI=1S/C19H20FN4O2P/c1-27-8-7-12-10-21-22-24(12)13-5-6-17-15(9-18(25)26)14-3-2-4-16(20)19(14)23(17)11-13/h2-4,8,10,13H,5-7,9,11H2,1H3,(H,25,26)
InChIKeyZGNCOMQEUZYLHC-UHFFFAOYSA-N
MW386.37 g/mol
LogP3.11
Rot. Bonds5

About 2-[4-fluoro-7-[5-(2-methylphosphanylideneethyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

2-[4-fluoro-7-[5-(2-methylphosphanylideneethyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 90760332) has the molecular formula C19H20FN4O2P and a molecular weight of 386.37 g/mol. Its IUPAC name is 2-[4-fluoro-7-[5-(2-methylphosphanylideneethyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[4-fluoro-7-[5-(2-methylphosphanylideneethyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID90760332
Molecular FormulaC19H20FN4O2P
Molecular Weight386.37 g/mol
Exact Mass386.13
IUPAC Name2-[4-fluoro-7-[5-(2-methylphosphanylideneethyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESC/P=C/Cc1cnnn1C1CCc2c(CC(=O)O)c3cccc(F)c3n2C1
InChIInChI=1S/C19H20FN4O2P/c1-27-8-7-12-10-21-22-24(12)13-5-6-17-15(9-18(25)26)14-3-2-4-16(20)19(14)23(17)11-13/h2-4,8,10,13H,5-7,9,11H2,1H3,(H,25,26)
InChIKeyZGNCOMQEUZYLHC-UHFFFAOYSA-N
XLogP3.11
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-fluoro-7-[5-(1-phenylethyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 46892898
2-[(7S)-4-fluoro-7-hydroxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 68507023
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-[5-[1-(4-fluorophenyl)ethenyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 46892775
2-[6-[5-[(3,4-difluorophenyl)methyl]triazol-1-yl]-3-(1-fluoroethylidene)-2-propylidene-5,6,7,8-tetrahydroindolizin-1-yl]acetic acid
CID 91566032
2-(1-cyclopropyl-8-fluoro-4-oxoquinolin-2-yl)acetic acid
CID 82246114
2-[(7S)-7-[[2-(4-fluorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 58349690
2-[(7R)-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-10-yl]acetic acid
CID 53316532
CID 145226823
CID 145226823
3-[(3,5-dimethylpiperidin-1-yl)methyl]-7-fluoro-1-benzofuran-2-carboxylic acid
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2-[3-(2-methylphenyl)triazol-4-yl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-7-[5-(2-methylphosphanylideneethyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The IUPAC name of 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) is 2-[4-fluoro-7-[5-(2-methylphosphanylideneethyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.
What is the SMILES notation for 2-[4-fluoro-7-[5-(2-methylphosphanylideneethyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The canonical SMILES for 2-[4-fluoro-7-[5-(2-methylphosphanylideneethyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is C/P=C/Cc1cnnn1C1CCc2c(CC(=O)O)c3cccc(F)c3n2C1.
What is the InChIKey of 2-[4-fluoro-7-[5-(2-methylphosphanylideneethyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is ZGNCOMQEUZYLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN4O2P/c1-27-8-7-12-10-21-22-24(12)13-5-6-17-15(9-18(25)26)14-3-2-4-16(20)19(14)23(17)11-13/h2-4,8,10,13H,5-7,9,11H2,1H3,(H,25,26).
What are the key properties of 2-[4-fluoro-7-[5-(2-methylphosphanylideneethyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
2-[4-fluoro-7-[5-(2-methylphosphanylideneethyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 386.37 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-7-[5-(2-methylphosphanylideneethyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 90760332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).