3-(7-tert-butyl-2-phenylindol-1-yl)benzoic acid

C25H23NO2 — CID 59214652

IUPAC3-(7-tert-butyl-2-phenylindol-1-yl)benzoic acid
SMILESCC(C)(C)c1cccc2cc(-c3ccccc3)n(-c3cccc(C(=O)O)c3)c12
InChIInChI=1S/C25H23NO2/c1-25(2,3)21-14-8-11-18-16-22(17-9-5-4-6-10-17)26(23(18)21)20-13-7-12-19(15-20)24(27)28/h4-16H,1-3H3,(H,27,28)
InChIKeyNHJQKDIPLJXVMH-UHFFFAOYSA-N
MW369.46 g/mol
LogP6.29
Rot. Bonds3

About 3-(7-tert-butyl-2-phenylindol-1-yl)benzoic acid

3-(7-tert-butyl-2-phenylindol-1-yl)benzoic acid (PubChem CID 59214652) has the molecular formula C25H23NO2 and a molecular weight of 369.46 g/mol. Its IUPAC name is 3-(7-tert-butyl-2-phenylindol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(7-tert-butyl-2-phenylindol-1-yl)benzoic acid
PubChem CID59214652
Molecular FormulaC25H23NO2
Molecular Weight369.46 g/mol
Exact Mass369.17
IUPAC Name3-(7-tert-butyl-2-phenylindol-1-yl)benzoic acid
SMILESCC(C)(C)c1cccc2cc(-c3ccccc3)n(-c3cccc(C(=O)O)c3)c12
InChIInChI=1S/C25H23NO2/c1-25(2,3)21-14-8-11-18-16-22(17-9-5-4-6-10-17)26(23(18)21)20-13-7-12-19(15-20)24(27)28/h4-16H,1-3H3,(H,27,28)
InChIKeyNHJQKDIPLJXVMH-UHFFFAOYSA-N
XLogP6.29
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.46
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(7-tert-butyl-2-phenylindol-1-yl)benzoic acid?
The IUPAC name of 3-(7-tert-butyl-2-phenylindol-1-yl)benzoic acid (CID 59214652) is 3-(7-tert-butyl-2-phenylindol-1-yl)benzoic acid.
What is the SMILES notation for 3-(7-tert-butyl-2-phenylindol-1-yl)benzoic acid?
The canonical SMILES for 3-(7-tert-butyl-2-phenylindol-1-yl)benzoic acid is CC(C)(C)c1cccc2cc(-c3ccccc3)n(-c3cccc(C(=O)O)c3)c12.
What is the InChIKey of 3-(7-tert-butyl-2-phenylindol-1-yl)benzoic acid?
The InChIKey is NHJQKDIPLJXVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO2/c1-25(2,3)21-14-8-11-18-16-22(17-9-5-4-6-10-17)26(23(18)21)20-13-7-12-19(15-20)24(27)28/h4-16H,1-3H3,(H,27,28).
What are the key properties of 3-(7-tert-butyl-2-phenylindol-1-yl)benzoic acid?
3-(7-tert-butyl-2-phenylindol-1-yl)benzoic acid has a molecular weight of 369.46 g/mol, XLogP of 6.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-tert-butyl-2-phenylindol-1-yl)benzoic acid is sourced from PubChem (CID 59214652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).