3,3-bis[5-tert-butyl-2-(2-methoxyethoxy)phenyl]-1H-indol-2-one

C34H43NO5 — CID 121291503

IUPAC3,3-bis[5-tert-butyl-2-(2-methoxyethoxy)phenyl]-1H-indol-2-one
SMILESCOCCOc1ccc(C(C)(C)C)cc1C1(c2cc(C(C)(C)C)ccc2OCCOC)C(=O)Nc2ccccc21
InChIInChI=1S/C34H43NO5/c1-32(2,3)23-13-15-29(39-19-17-37-7)26(21-23)34(25-11-9-10-12-28(25)35-31(34)36)27-22-24(33(4,5)6)14-16-30(27)40-20-18-38-8/h9-16,21-22H,17-20H2,1-8H3,(H,35,36)
InChIKeyVYLNHLUEYGNDCR-UHFFFAOYSA-N
MW545.72 g/mol
LogP6.62
Rot. Bonds10

About 3,3-bis[5-tert-butyl-2-(2-methoxyethoxy)phenyl]-1H-indol-2-one

3,3-bis[5-tert-butyl-2-(2-methoxyethoxy)phenyl]-1H-indol-2-one (PubChem CID 121291503) has the molecular formula C34H43NO5 and a molecular weight of 545.72 g/mol. Its IUPAC name is 3,3-bis[5-tert-butyl-2-(2-methoxyethoxy)phenyl]-1H-indol-2-one.

Molecular Properties

Compound Name3,3-bis[5-tert-butyl-2-(2-methoxyethoxy)phenyl]-1H-indol-2-one
PubChem CID121291503
Molecular FormulaC34H43NO5
Molecular Weight545.72 g/mol
Exact Mass545.31
IUPAC Name3,3-bis[5-tert-butyl-2-(2-methoxyethoxy)phenyl]-1H-indol-2-one
SMILESCOCCOc1ccc(C(C)(C)C)cc1C1(c2cc(C(C)(C)C)ccc2OCCOC)C(=O)Nc2ccccc21
InChIInChI=1S/C34H43NO5/c1-32(2,3)23-13-15-29(39-19-17-37-7)26(21-23)34(25-11-9-10-12-28(25)35-31(34)36)27-22-24(33(4,5)6)14-16-30(27)40-20-18-38-8/h9-16,21-22H,17-20H2,1-8H3,(H,35,36)
InChIKeyVYLNHLUEYGNDCR-UHFFFAOYSA-N
XLogP6.62
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.72
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis[5-tert-butyl-2-(2-methoxyethoxy)phenyl]-1H-indol-2-one?
The IUPAC name of 3,3-bis[5-tert-butyl-2-(2-methoxyethoxy)phenyl]-1H-indol-2-one (CID 121291503) is 3,3-bis[5-tert-butyl-2-(2-methoxyethoxy)phenyl]-1H-indol-2-one.
What is the SMILES notation for 3,3-bis[5-tert-butyl-2-(2-methoxyethoxy)phenyl]-1H-indol-2-one?
The canonical SMILES for 3,3-bis[5-tert-butyl-2-(2-methoxyethoxy)phenyl]-1H-indol-2-one is COCCOc1ccc(C(C)(C)C)cc1C1(c2cc(C(C)(C)C)ccc2OCCOC)C(=O)Nc2ccccc21.
What is the InChIKey of 3,3-bis[5-tert-butyl-2-(2-methoxyethoxy)phenyl]-1H-indol-2-one?
The InChIKey is VYLNHLUEYGNDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43NO5/c1-32(2,3)23-13-15-29(39-19-17-37-7)26(21-23)34(25-11-9-10-12-28(25)35-31(34)36)27-22-24(33(4,5)6)14-16-30(27)40-20-18-38-8/h9-16,21-22H,17-20H2,1-8H3,(H,35,36).
What are the key properties of 3,3-bis[5-tert-butyl-2-(2-methoxyethoxy)phenyl]-1H-indol-2-one?
3,3-bis[5-tert-butyl-2-(2-methoxyethoxy)phenyl]-1H-indol-2-one has a molecular weight of 545.72 g/mol, XLogP of 6.62, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[5-tert-butyl-2-(2-methoxyethoxy)phenyl]-1H-indol-2-one is sourced from PubChem (CID 121291503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).