3-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzoic acid

C18H19NO3 — CID 4248065

IUPAC3-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzoic acid
SMILESCc1cc2c(n1-c1cccc(C(=O)O)c1)CC(C)(C)CC2=O
InChIInChI=1S/C18H19NO3/c1-11-7-14-15(9-18(2,3)10-16(14)20)19(11)13-6-4-5-12(8-13)17(21)22/h4-8H,9-10H2,1-3H3,(H,21,22)
InChIKeyDAJUCDQEACPUIJ-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.64
Rot. Bonds2

About 3-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzoic acid

3-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzoic acid (PubChem CID 4248065) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 3-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzoic acid
PubChem CID4248065
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name3-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzoic acid
SMILESCc1cc2c(n1-c1cccc(C(=O)O)c1)CC(C)(C)CC2=O
InChIInChI=1S/C18H19NO3/c1-11-7-14-15(9-18(2,3)10-16(14)20)19(11)13-6-4-5-12(8-13)17(21)22/h4-8H,9-10H2,1-3H3,(H,21,22)
InChIKeyDAJUCDQEACPUIJ-UHFFFAOYSA-N
XLogP3.64
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzoic acid?
The IUPAC name of 3-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzoic acid (CID 4248065) is 3-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzoic acid.
What is the SMILES notation for 3-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzoic acid?
The canonical SMILES for 3-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzoic acid is Cc1cc2c(n1-c1cccc(C(=O)O)c1)CC(C)(C)CC2=O.
What is the InChIKey of 3-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzoic acid?
The InChIKey is DAJUCDQEACPUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-11-7-14-15(9-18(2,3)10-16(14)20)19(11)13-6-4-5-12(8-13)17(21)22/h4-8H,9-10H2,1-3H3,(H,21,22).
What are the key properties of 3-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzoic acid?
3-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzoic acid has a molecular weight of 297.35 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzoic acid is sourced from PubChem (CID 4248065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).