2-[4-[(2-cyclopropyl-1,3-oxazol-5-yl)methylamino]indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid

C19H18F3N3O5 — CID 166283407

IUPAC2-[4-[(2-cyclopropyl-1,3-oxazol-5-yl)methylamino]indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)Cn1ccc2c(NCc3cnc(C4CC4)o3)cccc21
InChIInChI=1S/C17H17N3O3.C2HF3O2/c21-16(22)10-20-7-6-13-14(2-1-3-15(13)20)18-8-12-9-19-17(23-12)11-4-5-11;3-2(4,5)1(6)7/h1-3,6-7,9,11,18H,4-5,8,10H2,(H,21,22);(H,6,7)
InChIKeyHWRHAAUZGVJYDC-UHFFFAOYSA-N
MW425.36 g/mol
LogP3.84
Rot. Bonds6

About 2-[4-[(2-cyclopropyl-1,3-oxazol-5-yl)methylamino]indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid

2-[4-[(2-cyclopropyl-1,3-oxazol-5-yl)methylamino]indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 166283407) has the molecular formula C19H18F3N3O5 and a molecular weight of 425.36 g/mol. Its IUPAC name is 2-[4-[(2-cyclopropyl-1,3-oxazol-5-yl)methylamino]indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[(2-cyclopropyl-1,3-oxazol-5-yl)methylamino]indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID166283407
Molecular FormulaC19H18F3N3O5
Molecular Weight425.36 g/mol
Exact Mass425.12
IUPAC Name2-[4-[(2-cyclopropyl-1,3-oxazol-5-yl)methylamino]indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)Cn1ccc2c(NCc3cnc(C4CC4)o3)cccc21
InChIInChI=1S/C17H17N3O3.C2HF3O2/c21-16(22)10-20-7-6-13-14(2-1-3-15(13)20)18-8-12-9-19-17(23-12)11-4-5-11;3-2(4,5)1(6)7/h1-3,6-7,9,11,18H,4-5,8,10H2,(H,21,22);(H,6,7)
InChIKeyHWRHAAUZGVJYDC-UHFFFAOYSA-N
XLogP3.84
TPSA117.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-cyclopropyl-1,3-oxazol-5-yl)methylamino]indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[(2-cyclopropyl-1,3-oxazol-5-yl)methylamino]indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 166283407) is 2-[4-[(2-cyclopropyl-1,3-oxazol-5-yl)methylamino]indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[(2-cyclopropyl-1,3-oxazol-5-yl)methylamino]indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[(2-cyclopropyl-1,3-oxazol-5-yl)methylamino]indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)Cn1ccc2c(NCc3cnc(C4CC4)o3)cccc21.
What is the InChIKey of 2-[4-[(2-cyclopropyl-1,3-oxazol-5-yl)methylamino]indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is HWRHAAUZGVJYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3.C2HF3O2/c21-16(22)10-20-7-6-13-14(2-1-3-15(13)20)18-8-12-9-19-17(23-12)11-4-5-11;3-2(4,5)1(6)7/h1-3,6-7,9,11,18H,4-5,8,10H2,(H,21,22);(H,6,7).
What are the key properties of 2-[4-[(2-cyclopropyl-1,3-oxazol-5-yl)methylamino]indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
2-[4-[(2-cyclopropyl-1,3-oxazol-5-yl)methylamino]indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 425.36 g/mol, XLogP of 3.84, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-cyclopropyl-1,3-oxazol-5-yl)methylamino]indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166283407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).