3-(5-tert-butyl-2-prop-2-ynoxyphenyl)-3-phenyl-1H-indol-2-one

C27H25NO2 — CID 73351039

IUPAC3-(5-tert-butyl-2-prop-2-ynoxyphenyl)-3-phenyl-1H-indol-2-one
SMILESC#CCOc1ccc(C(C)(C)C)cc1C1(c2ccccc2)C(=O)Nc2ccccc21
InChIInChI=1S/C27H25NO2/c1-5-17-30-24-16-15-20(26(2,3)4)18-22(24)27(19-11-7-6-8-12-19)21-13-9-10-14-23(21)28-25(27)29/h1,6-16,18H,17H2,2-4H3,(H,28,29)
InChIKeySPKXOTJHBFYAHI-UHFFFAOYSA-N
MW395.50 g/mol
LogP5.28
Rot. Bonds4

About 3-(5-tert-butyl-2-prop-2-ynoxyphenyl)-3-phenyl-1H-indol-2-one

3-(5-tert-butyl-2-prop-2-ynoxyphenyl)-3-phenyl-1H-indol-2-one (PubChem CID 73351039) has the molecular formula C27H25NO2 and a molecular weight of 395.50 g/mol. Its IUPAC name is 3-(5-tert-butyl-2-prop-2-ynoxyphenyl)-3-phenyl-1H-indol-2-one.

Molecular Properties

Compound Name3-(5-tert-butyl-2-prop-2-ynoxyphenyl)-3-phenyl-1H-indol-2-one
PubChem CID73351039
Molecular FormulaC27H25NO2
Molecular Weight395.50 g/mol
Exact Mass395.19
IUPAC Name3-(5-tert-butyl-2-prop-2-ynoxyphenyl)-3-phenyl-1H-indol-2-one
SMILESC#CCOc1ccc(C(C)(C)C)cc1C1(c2ccccc2)C(=O)Nc2ccccc21
InChIInChI=1S/C27H25NO2/c1-5-17-30-24-16-15-20(26(2,3)4)18-22(24)27(19-11-7-6-8-12-19)21-13-9-10-14-23(21)28-25(27)29/h1,6-16,18H,17H2,2-4H3,(H,28,29)
InChIKeySPKXOTJHBFYAHI-UHFFFAOYSA-N
XLogP5.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.50
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-2-prop-2-ynoxyphenyl)-3-phenyl-1H-indol-2-one?
The IUPAC name of 3-(5-tert-butyl-2-prop-2-ynoxyphenyl)-3-phenyl-1H-indol-2-one (CID 73351039) is 3-(5-tert-butyl-2-prop-2-ynoxyphenyl)-3-phenyl-1H-indol-2-one.
What is the SMILES notation for 3-(5-tert-butyl-2-prop-2-ynoxyphenyl)-3-phenyl-1H-indol-2-one?
The canonical SMILES for 3-(5-tert-butyl-2-prop-2-ynoxyphenyl)-3-phenyl-1H-indol-2-one is C#CCOc1ccc(C(C)(C)C)cc1C1(c2ccccc2)C(=O)Nc2ccccc21.
What is the InChIKey of 3-(5-tert-butyl-2-prop-2-ynoxyphenyl)-3-phenyl-1H-indol-2-one?
The InChIKey is SPKXOTJHBFYAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO2/c1-5-17-30-24-16-15-20(26(2,3)4)18-22(24)27(19-11-7-6-8-12-19)21-13-9-10-14-23(21)28-25(27)29/h1,6-16,18H,17H2,2-4H3,(H,28,29).
What are the key properties of 3-(5-tert-butyl-2-prop-2-ynoxyphenyl)-3-phenyl-1H-indol-2-one?
3-(5-tert-butyl-2-prop-2-ynoxyphenyl)-3-phenyl-1H-indol-2-one has a molecular weight of 395.50 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-2-prop-2-ynoxyphenyl)-3-phenyl-1H-indol-2-one is sourced from PubChem (CID 73351039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).