2-[3-[(6-fluoro-1,3-benzothiazol-2-yl)-methylamino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

C23H19F4N3O2S — CID 70873523

IUPAC2-[3-[(6-fluoro-1,3-benzothiazol-2-yl)-methylamino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(c1nc2ccc(F)cc2s1)C1CCc2c(CC(=O)O)c3ccc(C(F)(F)F)cn3c2C1
InChIInChI=1S/C23H19F4N3O2S/c1-29(22-28-17-6-3-13(24)8-20(17)33-22)14-4-5-15-16(10-21(31)32)18-7-2-12(23(25,26)27)11-30(18)19(15)9-14/h2-3,6-8,11,14H,4-5,9-10H2,1H3,(H,31,32)
InChIKeySBOLZHUZNCKFAL-UHFFFAOYSA-N
MW477.48 g/mol
LogP5.33
Rot. Bonds4

About 2-[3-[(6-fluoro-1,3-benzothiazol-2-yl)-methylamino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

2-[3-[(6-fluoro-1,3-benzothiazol-2-yl)-methylamino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 70873523) has the molecular formula C23H19F4N3O2S and a molecular weight of 477.48 g/mol. Its IUPAC name is 2-[3-[(6-fluoro-1,3-benzothiazol-2-yl)-methylamino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(6-fluoro-1,3-benzothiazol-2-yl)-methylamino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID70873523
Molecular FormulaC23H19F4N3O2S
Molecular Weight477.48 g/mol
Exact Mass477.11
IUPAC Name2-[3-[(6-fluoro-1,3-benzothiazol-2-yl)-methylamino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(c1nc2ccc(F)cc2s1)C1CCc2c(CC(=O)O)c3ccc(C(F)(F)F)cn3c2C1
InChIInChI=1S/C23H19F4N3O2S/c1-29(22-28-17-6-3-13(24)8-20(17)33-22)14-4-5-15-16(10-21(31)32)18-7-2-12(23(25,26)27)11-30(18)19(15)9-14/h2-3,6-8,11,14H,4-5,9-10H2,1H3,(H,31,32)
InChIKeySBOLZHUZNCKFAL-UHFFFAOYSA-N
XLogP5.33
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.48
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(6-fluoro-1,3-benzothiazol-2-yl)-methylamino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The IUPAC name of 2-[3-[(6-fluoro-1,3-benzothiazol-2-yl)-methylamino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 70873523) is 2-[3-[(6-fluoro-1,3-benzothiazol-2-yl)-methylamino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.
What is the SMILES notation for 2-[3-[(6-fluoro-1,3-benzothiazol-2-yl)-methylamino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The canonical SMILES for 2-[3-[(6-fluoro-1,3-benzothiazol-2-yl)-methylamino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is CN(c1nc2ccc(F)cc2s1)C1CCc2c(CC(=O)O)c3ccc(C(F)(F)F)cn3c2C1.
What is the InChIKey of 2-[3-[(6-fluoro-1,3-benzothiazol-2-yl)-methylamino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is SBOLZHUZNCKFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N3O2S/c1-29(22-28-17-6-3-13(24)8-20(17)33-22)14-4-5-15-16(10-21(31)32)18-7-2-12(23(25,26)27)11-30(18)19(15)9-14/h2-3,6-8,11,14H,4-5,9-10H2,1H3,(H,31,32).
What are the key properties of 2-[3-[(6-fluoro-1,3-benzothiazol-2-yl)-methylamino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
2-[3-[(6-fluoro-1,3-benzothiazol-2-yl)-methylamino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 477.48 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(6-fluoro-1,3-benzothiazol-2-yl)-methylamino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 70873523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).