2-[8-chloro-3-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

C22H19ClFN3O3 — CID 70873501

IUPAC2-[8-chloro-3-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(c1nc2cc(F)ccc2o1)C1CCc2c(CC(=O)O)c3cc(Cl)ccn3c2C1
InChIInChI=1S/C22H19ClFN3O3/c1-26(22-25-17-9-13(24)2-5-20(17)30-22)14-3-4-15-16(11-21(28)29)18-8-12(23)6-7-27(18)19(15)10-14/h2,5-9,14H,3-4,10-11H2,1H3,(H,28,29)
InChIKeyYUZRLPUBEXFWFA-UHFFFAOYSA-N
MW427.86 g/mol
LogP4.49
Rot. Bonds4

About 2-[8-chloro-3-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

2-[8-chloro-3-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 70873501) has the molecular formula C22H19ClFN3O3 and a molecular weight of 427.86 g/mol. Its IUPAC name is 2-[8-chloro-3-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[8-chloro-3-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID70873501
Molecular FormulaC22H19ClFN3O3
Molecular Weight427.86 g/mol
Exact Mass427.11
IUPAC Name2-[8-chloro-3-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(c1nc2cc(F)ccc2o1)C1CCc2c(CC(=O)O)c3cc(Cl)ccn3c2C1
InChIInChI=1S/C22H19ClFN3O3/c1-26(22-25-17-9-13(24)2-5-20(17)30-22)14-3-4-15-16(11-21(28)29)18-8-12(23)6-7-27(18)19(15)10-14/h2,5-9,14H,3-4,10-11H2,1H3,(H,28,29)
InChIKeyYUZRLPUBEXFWFA-UHFFFAOYSA-N
XLogP4.49
TPSA70.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.86
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-3-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The IUPAC name of 2-[8-chloro-3-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 70873501) is 2-[8-chloro-3-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.
What is the SMILES notation for 2-[8-chloro-3-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The canonical SMILES for 2-[8-chloro-3-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is CN(c1nc2cc(F)ccc2o1)C1CCc2c(CC(=O)O)c3cc(Cl)ccn3c2C1.
What is the InChIKey of 2-[8-chloro-3-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is YUZRLPUBEXFWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O3/c1-26(22-25-17-9-13(24)2-5-20(17)30-22)14-3-4-15-16(11-21(28)29)18-8-12(23)6-7-27(18)19(15)10-14/h2,5-9,14H,3-4,10-11H2,1H3,(H,28,29).
What are the key properties of 2-[8-chloro-3-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
2-[8-chloro-3-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 427.86 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-chloro-3-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 70873501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).