3-(5-tert-butyl-2-hydroxyphenyl)-3-(4-pent-4-enoxyphenyl)-1H-indol-2-one

C29H31NO3 — CID 11554012

IUPAC3-(5-tert-butyl-2-hydroxyphenyl)-3-(4-pent-4-enoxyphenyl)-1H-indol-2-one
SMILESC=CCCCOc1ccc(C2(c3cc(C(C)(C)C)ccc3O)C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C29H31NO3/c1-5-6-9-18-33-22-15-12-20(13-16-22)29(23-10-7-8-11-25(23)30-27(29)32)24-19-21(28(2,3)4)14-17-26(24)31/h5,7-8,10-17,19,31H,1,6,9,18H2,2-4H3,(H,30,32)
InChIKeyYHULUUQPKFIVRW-UHFFFAOYSA-N
MW441.57 g/mol
LogP6.32
Rot. Bonds7

About 3-(5-tert-butyl-2-hydroxyphenyl)-3-(4-pent-4-enoxyphenyl)-1H-indol-2-one

3-(5-tert-butyl-2-hydroxyphenyl)-3-(4-pent-4-enoxyphenyl)-1H-indol-2-one (PubChem CID 11554012) has the molecular formula C29H31NO3 and a molecular weight of 441.57 g/mol. Its IUPAC name is 3-(5-tert-butyl-2-hydroxyphenyl)-3-(4-pent-4-enoxyphenyl)-1H-indol-2-one.

Molecular Properties

Compound Name3-(5-tert-butyl-2-hydroxyphenyl)-3-(4-pent-4-enoxyphenyl)-1H-indol-2-one
PubChem CID11554012
Molecular FormulaC29H31NO3
Molecular Weight441.57 g/mol
Exact Mass441.23
IUPAC Name3-(5-tert-butyl-2-hydroxyphenyl)-3-(4-pent-4-enoxyphenyl)-1H-indol-2-one
SMILESC=CCCCOc1ccc(C2(c3cc(C(C)(C)C)ccc3O)C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C29H31NO3/c1-5-6-9-18-33-22-15-12-20(13-16-22)29(23-10-7-8-11-25(23)30-27(29)32)24-19-21(28(2,3)4)14-17-26(24)31/h5,7-8,10-17,19,31H,1,6,9,18H2,2-4H3,(H,30,32)
InChIKeyYHULUUQPKFIVRW-UHFFFAOYSA-N
XLogP6.32
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-2-hydroxyphenyl)-3-(4-pent-4-enoxyphenyl)-1H-indol-2-one?
The IUPAC name of 3-(5-tert-butyl-2-hydroxyphenyl)-3-(4-pent-4-enoxyphenyl)-1H-indol-2-one (CID 11554012) is 3-(5-tert-butyl-2-hydroxyphenyl)-3-(4-pent-4-enoxyphenyl)-1H-indol-2-one.
What is the SMILES notation for 3-(5-tert-butyl-2-hydroxyphenyl)-3-(4-pent-4-enoxyphenyl)-1H-indol-2-one?
The canonical SMILES for 3-(5-tert-butyl-2-hydroxyphenyl)-3-(4-pent-4-enoxyphenyl)-1H-indol-2-one is C=CCCCOc1ccc(C2(c3cc(C(C)(C)C)ccc3O)C(=O)Nc3ccccc32)cc1.
What is the InChIKey of 3-(5-tert-butyl-2-hydroxyphenyl)-3-(4-pent-4-enoxyphenyl)-1H-indol-2-one?
The InChIKey is YHULUUQPKFIVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO3/c1-5-6-9-18-33-22-15-12-20(13-16-22)29(23-10-7-8-11-25(23)30-27(29)32)24-19-21(28(2,3)4)14-17-26(24)31/h5,7-8,10-17,19,31H,1,6,9,18H2,2-4H3,(H,30,32).
What are the key properties of 3-(5-tert-butyl-2-hydroxyphenyl)-3-(4-pent-4-enoxyphenyl)-1H-indol-2-one?
3-(5-tert-butyl-2-hydroxyphenyl)-3-(4-pent-4-enoxyphenyl)-1H-indol-2-one has a molecular weight of 441.57 g/mol, XLogP of 6.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-2-hydroxyphenyl)-3-(4-pent-4-enoxyphenyl)-1H-indol-2-one is sourced from PubChem (CID 11554012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).