2-[7-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

C22H20FN3O3 — CID 66571492

IUPAC2-[7-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(c1nc2cc(F)ccc2o1)C1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIInChI=1S/C22H20FN3O3/c1-25(22-24-17-10-13(23)6-9-20(17)29-22)14-7-8-19-16(11-21(27)28)15-4-2-3-5-18(15)26(19)12-14/h2-6,9-10,14H,7-8,11-12H2,1H3,(H,27,28)
InChIKeyNYSQSTYTHXYZPX-UHFFFAOYSA-N
MW393.42 g/mol
LogP4.00
Rot. Bonds4

About 2-[7-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

2-[7-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 66571492) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is 2-[7-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID66571492
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Name2-[7-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(c1nc2cc(F)ccc2o1)C1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIInChI=1S/C22H20FN3O3/c1-25(22-24-17-10-13(23)6-9-20(17)29-22)14-7-8-19-16(11-21(27)28)15-4-2-3-5-18(15)26(19)12-14/h2-6,9-10,14H,7-8,11-12H2,1H3,(H,27,28)
InChIKeyNYSQSTYTHXYZPX-UHFFFAOYSA-N
XLogP4.00
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The IUPAC name of 2-[7-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 66571492) is 2-[7-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.
What is the SMILES notation for 2-[7-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The canonical SMILES for 2-[7-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is CN(c1nc2cc(F)ccc2o1)C1CCc2c(CC(=O)O)c3ccccc3n2C1.
What is the InChIKey of 2-[7-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is NYSQSTYTHXYZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3/c1-25(22-24-17-10-13(23)6-9-20(17)29-22)14-7-8-19-16(11-21(27)28)15-4-2-3-5-18(15)26(19)12-14/h2-6,9-10,14H,7-8,11-12H2,1H3,(H,27,28).
What are the key properties of 2-[7-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
2-[7-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 393.42 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 66571492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).