tert-butyl 2-(4-fluoroanilino)-4-(1-methylindol-5-yl)benzoate

C26H25FN2O2 — CID 68959326

IUPACtert-butyl 2-(4-fluoroanilino)-4-(1-methylindol-5-yl)benzoate
SMILESCn1ccc2cc(-c3ccc(C(=O)OC(C)(C)C)c(Nc4ccc(F)cc4)c3)ccc21
InChIInChI=1S/C26H25FN2O2/c1-26(2,3)31-25(30)22-11-5-18(16-23(22)28-21-9-7-20(27)8-10-21)17-6-12-24-19(15-17)13-14-29(24)4/h5-16,28H,1-4H3
InChIKeyTUSKBFONPSJWAR-UHFFFAOYSA-N
MW416.50 g/mol
LogP6.68
Rot. Bonds4

About tert-butyl 2-(4-fluoroanilino)-4-(1-methylindol-5-yl)benzoate

tert-butyl 2-(4-fluoroanilino)-4-(1-methylindol-5-yl)benzoate (PubChem CID 68959326) has the molecular formula C26H25FN2O2 and a molecular weight of 416.50 g/mol. Its IUPAC name is tert-butyl 2-(4-fluoroanilino)-4-(1-methylindol-5-yl)benzoate.

Molecular Properties

Compound Nametert-butyl 2-(4-fluoroanilino)-4-(1-methylindol-5-yl)benzoate
PubChem CID68959326
Molecular FormulaC26H25FN2O2
Molecular Weight416.50 g/mol
Exact Mass416.19
IUPAC Nametert-butyl 2-(4-fluoroanilino)-4-(1-methylindol-5-yl)benzoate
SMILESCn1ccc2cc(-c3ccc(C(=O)OC(C)(C)C)c(Nc4ccc(F)cc4)c3)ccc21
InChIInChI=1S/C26H25FN2O2/c1-26(2,3)31-25(30)22-11-5-18(16-23(22)28-21-9-7-20(27)8-10-21)17-6-12-24-19(15-17)13-14-29(24)4/h5-16,28H,1-4H3
InChIKeyTUSKBFONPSJWAR-UHFFFAOYSA-N
XLogP6.68
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-fluoroanilino)-4-(1-methylindol-5-yl)benzoate?
The IUPAC name of tert-butyl 2-(4-fluoroanilino)-4-(1-methylindol-5-yl)benzoate (CID 68959326) is tert-butyl 2-(4-fluoroanilino)-4-(1-methylindol-5-yl)benzoate.
What is the SMILES notation for tert-butyl 2-(4-fluoroanilino)-4-(1-methylindol-5-yl)benzoate?
The canonical SMILES for tert-butyl 2-(4-fluoroanilino)-4-(1-methylindol-5-yl)benzoate is Cn1ccc2cc(-c3ccc(C(=O)OC(C)(C)C)c(Nc4ccc(F)cc4)c3)ccc21.
What is the InChIKey of tert-butyl 2-(4-fluoroanilino)-4-(1-methylindol-5-yl)benzoate?
The InChIKey is TUSKBFONPSJWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O2/c1-26(2,3)31-25(30)22-11-5-18(16-23(22)28-21-9-7-20(27)8-10-21)17-6-12-24-19(15-17)13-14-29(24)4/h5-16,28H,1-4H3.
What are the key properties of tert-butyl 2-(4-fluoroanilino)-4-(1-methylindol-5-yl)benzoate?
tert-butyl 2-(4-fluoroanilino)-4-(1-methylindol-5-yl)benzoate has a molecular weight of 416.50 g/mol, XLogP of 6.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-fluoroanilino)-4-(1-methylindol-5-yl)benzoate is sourced from PubChem (CID 68959326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).