7-(4-methoxyphenyl)-3,3-dimethyl-1-phenylindole-2,5,6-trione

C23H19NO4 — CID 139046877

IUPAC7-(4-methoxyphenyl)-3,3-dimethyl-1-phenylindole-2,5,6-trione
SMILESCOc1ccc(C2=C3C(=CC(=O)C2=O)C(C)(C)C(=O)N3c2ccccc2)cc1
InChIInChI=1S/C23H19NO4/c1-23(2)17-13-18(25)21(26)19(14-9-11-16(28-3)12-10-14)20(17)24(22(23)27)15-7-5-4-6-8-15/h4-13H,1-3H3
InChIKeyOTMQYSUKTQGXHM-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.56
Rot. Bonds3

About 7-(4-methoxyphenyl)-3,3-dimethyl-1-phenylindole-2,5,6-trione

7-(4-methoxyphenyl)-3,3-dimethyl-1-phenylindole-2,5,6-trione (PubChem CID 139046877) has the molecular formula C23H19NO4 and a molecular weight of 373.41 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)-3,3-dimethyl-1-phenylindole-2,5,6-trione.

Molecular Properties

Compound Name7-(4-methoxyphenyl)-3,3-dimethyl-1-phenylindole-2,5,6-trione
PubChem CID139046877
Molecular FormulaC23H19NO4
Molecular Weight373.41 g/mol
Exact Mass373.13
IUPAC Name7-(4-methoxyphenyl)-3,3-dimethyl-1-phenylindole-2,5,6-trione
SMILESCOc1ccc(C2=C3C(=CC(=O)C2=O)C(C)(C)C(=O)N3c2ccccc2)cc1
InChIInChI=1S/C23H19NO4/c1-23(2)17-13-18(25)21(26)19(14-9-11-16(28-3)12-10-14)20(17)24(22(23)27)15-7-5-4-6-8-15/h4-13H,1-3H3
InChIKeyOTMQYSUKTQGXHM-UHFFFAOYSA-N
XLogP3.56
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxyphenyl)-3,3-dimethyl-1-phenylindole-2,5,6-trione?
The IUPAC name of 7-(4-methoxyphenyl)-3,3-dimethyl-1-phenylindole-2,5,6-trione (CID 139046877) is 7-(4-methoxyphenyl)-3,3-dimethyl-1-phenylindole-2,5,6-trione.
What is the SMILES notation for 7-(4-methoxyphenyl)-3,3-dimethyl-1-phenylindole-2,5,6-trione?
The canonical SMILES for 7-(4-methoxyphenyl)-3,3-dimethyl-1-phenylindole-2,5,6-trione is COc1ccc(C2=C3C(=CC(=O)C2=O)C(C)(C)C(=O)N3c2ccccc2)cc1.
What is the InChIKey of 7-(4-methoxyphenyl)-3,3-dimethyl-1-phenylindole-2,5,6-trione?
The InChIKey is OTMQYSUKTQGXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO4/c1-23(2)17-13-18(25)21(26)19(14-9-11-16(28-3)12-10-14)20(17)24(22(23)27)15-7-5-4-6-8-15/h4-13H,1-3H3.
What are the key properties of 7-(4-methoxyphenyl)-3,3-dimethyl-1-phenylindole-2,5,6-trione?
7-(4-methoxyphenyl)-3,3-dimethyl-1-phenylindole-2,5,6-trione has a molecular weight of 373.41 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxyphenyl)-3,3-dimethyl-1-phenylindole-2,5,6-trione is sourced from PubChem (CID 139046877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).