[2-(1H-indol-2-yl)-6-(5-methoxy-3-pyridinyl)-1,3-benzoxazol-4-yl] 2,2,2-trifluoroacetate

C23H14F3N3O4 — CID 140776141

IUPAC[2-(1H-indol-2-yl)-6-(5-methoxy-3-pyridinyl)-1,3-benzoxazol-4-yl] 2,2,2-trifluoroacetate
SMILESCOc1cncc(-c2cc(OC(=O)C(F)(F)F)c3nc(-c4cc5ccccc5[nH]4)oc3c2)c1
InChIInChI=1S/C23H14F3N3O4/c1-31-15-6-14(10-27-11-15)13-8-18-20(19(9-13)33-22(30)23(24,25)26)29-21(32-18)17-7-12-4-2-3-5-16(12)28-17/h2-11,28H,1H3
InChIKeyIKOXMSDJDZEMCM-UHFFFAOYSA-N
MW453.38 g/mol
LogP5.51
Rot. Bonds4

About [2-(1H-indol-2-yl)-6-(5-methoxy-3-pyridinyl)-1,3-benzoxazol-4-yl] 2,2,2-trifluoroacetate

[2-(1H-indol-2-yl)-6-(5-methoxy-3-pyridinyl)-1,3-benzoxazol-4-yl] 2,2,2-trifluoroacetate (PubChem CID 140776141) has the molecular formula C23H14F3N3O4 and a molecular weight of 453.38 g/mol. Its IUPAC name is [2-(1H-indol-2-yl)-6-(5-methoxy-3-pyridinyl)-1,3-benzoxazol-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-(1H-indol-2-yl)-6-(5-methoxy-3-pyridinyl)-1,3-benzoxazol-4-yl] 2,2,2-trifluoroacetate
PubChem CID140776141
Molecular FormulaC23H14F3N3O4
Molecular Weight453.38 g/mol
Exact Mass453.09
IUPAC Name[2-(1H-indol-2-yl)-6-(5-methoxy-3-pyridinyl)-1,3-benzoxazol-4-yl] 2,2,2-trifluoroacetate
SMILESCOc1cncc(-c2cc(OC(=O)C(F)(F)F)c3nc(-c4cc5ccccc5[nH]4)oc3c2)c1
InChIInChI=1S/C23H14F3N3O4/c1-31-15-6-14(10-27-11-15)13-8-18-20(19(9-13)33-22(30)23(24,25)26)29-21(32-18)17-7-12-4-2-3-5-16(12)28-17/h2-11,28H,1H3
InChIKeyIKOXMSDJDZEMCM-UHFFFAOYSA-N
XLogP5.51
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.38
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-2-yl)-6-(5-methoxy-3-pyridinyl)-1,3-benzoxazol-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-(1H-indol-2-yl)-6-(5-methoxy-3-pyridinyl)-1,3-benzoxazol-4-yl] 2,2,2-trifluoroacetate (CID 140776141) is [2-(1H-indol-2-yl)-6-(5-methoxy-3-pyridinyl)-1,3-benzoxazol-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-(1H-indol-2-yl)-6-(5-methoxy-3-pyridinyl)-1,3-benzoxazol-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-(1H-indol-2-yl)-6-(5-methoxy-3-pyridinyl)-1,3-benzoxazol-4-yl] 2,2,2-trifluoroacetate is COc1cncc(-c2cc(OC(=O)C(F)(F)F)c3nc(-c4cc5ccccc5[nH]4)oc3c2)c1.
What is the InChIKey of [2-(1H-indol-2-yl)-6-(5-methoxy-3-pyridinyl)-1,3-benzoxazol-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is IKOXMSDJDZEMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N3O4/c1-31-15-6-14(10-27-11-15)13-8-18-20(19(9-13)33-22(30)23(24,25)26)29-21(32-18)17-7-12-4-2-3-5-16(12)28-17/h2-11,28H,1H3.
What are the key properties of [2-(1H-indol-2-yl)-6-(5-methoxy-3-pyridinyl)-1,3-benzoxazol-4-yl] 2,2,2-trifluoroacetate?
[2-(1H-indol-2-yl)-6-(5-methoxy-3-pyridinyl)-1,3-benzoxazol-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 453.38 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-2-yl)-6-(5-methoxy-3-pyridinyl)-1,3-benzoxazol-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140776141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).