3-[[4-[6-(aminomethyl)pyrimidin-4-yl]oxyindol-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid

C23H19F3N4O5 — CID 135185975

IUPAC3-[[4-[6-(aminomethyl)pyrimidin-4-yl]oxyindol-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESNCc1cc(Oc2cccc3c2ccn3Cc2cccc(C(=O)O)c2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H18N4O3.C2HF3O2/c22-11-16-10-20(24-13-23-16)28-19-6-2-5-18-17(19)7-8-25(18)12-14-3-1-4-15(9-14)21(26)27;3-2(4,5)1(6)7/h1-10,13H,11-12,22H2,(H,26,27);(H,6,7)
InChIKeyQKZNHVFOEIJBSN-UHFFFAOYSA-N
MW488.42 g/mol
LogP4.06
Rot. Bonds6

About 3-[[4-[6-(aminomethyl)pyrimidin-4-yl]oxyindol-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid

3-[[4-[6-(aminomethyl)pyrimidin-4-yl]oxyindol-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 135185975) has the molecular formula C23H19F3N4O5 and a molecular weight of 488.42 g/mol. Its IUPAC name is 3-[[4-[6-(aminomethyl)pyrimidin-4-yl]oxyindol-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[4-[6-(aminomethyl)pyrimidin-4-yl]oxyindol-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID135185975
Molecular FormulaC23H19F3N4O5
Molecular Weight488.42 g/mol
Exact Mass488.13
IUPAC Name3-[[4-[6-(aminomethyl)pyrimidin-4-yl]oxyindol-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESNCc1cc(Oc2cccc3c2ccn3Cc2cccc(C(=O)O)c2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H18N4O3.C2HF3O2/c22-11-16-10-20(24-13-23-16)28-19-6-2-5-18-17(19)7-8-25(18)12-14-3-1-4-15(9-14)21(26)27;3-2(4,5)1(6)7/h1-10,13H,11-12,22H2,(H,26,27);(H,6,7)
InChIKeyQKZNHVFOEIJBSN-UHFFFAOYSA-N
XLogP4.06
TPSA140.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.42
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[6-(aminomethyl)pyrimidin-4-yl]oxyindol-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[4-[6-(aminomethyl)pyrimidin-4-yl]oxyindol-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid (CID 135185975) is 3-[[4-[6-(aminomethyl)pyrimidin-4-yl]oxyindol-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[4-[6-(aminomethyl)pyrimidin-4-yl]oxyindol-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[4-[6-(aminomethyl)pyrimidin-4-yl]oxyindol-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid is NCc1cc(Oc2cccc3c2ccn3Cc2cccc(C(=O)O)c2)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[4-[6-(aminomethyl)pyrimidin-4-yl]oxyindol-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is QKZNHVFOEIJBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3.C2HF3O2/c22-11-16-10-20(24-13-23-16)28-19-6-2-5-18-17(19)7-8-25(18)12-14-3-1-4-15(9-14)21(26)27;3-2(4,5)1(6)7/h1-10,13H,11-12,22H2,(H,26,27);(H,6,7).
What are the key properties of 3-[[4-[6-(aminomethyl)pyrimidin-4-yl]oxyindol-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid?
3-[[4-[6-(aminomethyl)pyrimidin-4-yl]oxyindol-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 488.42 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[6-(aminomethyl)pyrimidin-4-yl]oxyindol-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135185975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).