2-[(3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

C21H21FN2O4S — CID 45272700

IUPAC2-[(3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN([C@@H]1CCc2c(CC(=O)O)c3ccccn3c2C1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H21FN2O4S/c1-23(29(27,28)16-8-5-14(22)6-9-16)15-7-10-17-18(13-21(25)26)19-4-2-3-11-24(19)20(17)12-15/h2-6,8-9,11,15H,7,10,12-13H2,1H3,(H,25,26)/t15-/m1/s1
InChIKeyNYOPRXQTXYICBQ-OAHLLOKOSA-N
MW416.47 g/mol
LogP2.88
Rot. Bonds5

About 2-[(3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

2-[(3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 45272700) has the molecular formula C21H21FN2O4S and a molecular weight of 416.47 g/mol. Its IUPAC name is 2-[(3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID45272700
Molecular FormulaC21H21FN2O4S
Molecular Weight416.47 g/mol
Exact Mass416.12
IUPAC Name2-[(3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN([C@@H]1CCc2c(CC(=O)O)c3ccccn3c2C1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H21FN2O4S/c1-23(29(27,28)16-8-5-14(22)6-9-16)15-7-10-17-18(13-21(25)26)19-4-2-3-11-24(19)20(17)12-15/h2-6,8-9,11,15H,7,10,12-13H2,1H3,(H,25,26)/t15-/m1/s1
InChIKeyNYOPRXQTXYICBQ-OAHLLOKOSA-N
XLogP2.88
TPSA79.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The IUPAC name of 2-[(3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 45272700) is 2-[(3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The canonical SMILES for 2-[(3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is CN([C@@H]1CCc2c(CC(=O)O)c3ccccn3c2C1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[(3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is NYOPRXQTXYICBQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21FN2O4S/c1-23(29(27,28)16-8-5-14(22)6-9-16)15-7-10-17-18(13-21(25)26)19-4-2-3-11-24(19)20(17)12-15/h2-6,8-9,11,15H,7,10,12-13H2,1H3,(H,25,26)/t15-/m1/s1.
What are the key properties of 2-[(3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
2-[(3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 416.47 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 45272700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).