4-(4-tert-butylphenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid

C23H25NO3 — CID 3852756

IUPAC4-(4-tert-butylphenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid
SMILESCn1cc(C(CC(=O)c2ccc(C(C)(C)C)cc2)C(=O)O)c2ccccc21
InChIInChI=1S/C23H25NO3/c1-23(2,3)16-11-9-15(10-12-16)21(25)13-18(22(26)27)19-14-24(4)20-8-6-5-7-17(19)20/h5-12,14,18H,13H2,1-4H3,(H,26,27)
InChIKeyJVAZAHINMGGOFA-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.92
Rot. Bonds5

About 4-(4-tert-butylphenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid

4-(4-tert-butylphenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid (PubChem CID 3852756) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid
PubChem CID3852756
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name4-(4-tert-butylphenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid
SMILESCn1cc(C(CC(=O)c2ccc(C(C)(C)C)cc2)C(=O)O)c2ccccc21
InChIInChI=1S/C23H25NO3/c1-23(2,3)16-11-9-15(10-12-16)21(25)13-18(22(26)27)19-14-24(4)20-8-6-5-7-17(19)20/h5-12,14,18H,13H2,1-4H3,(H,26,27)
InChIKeyJVAZAHINMGGOFA-UHFFFAOYSA-N
XLogP4.92
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(4-tert-butylphenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid (CID 3852756) is 4-(4-tert-butylphenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-tert-butylphenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-tert-butylphenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid is Cn1cc(C(CC(=O)c2ccc(C(C)(C)C)cc2)C(=O)O)c2ccccc21.
What is the InChIKey of 4-(4-tert-butylphenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid?
The InChIKey is JVAZAHINMGGOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3/c1-23(2,3)16-11-9-15(10-12-16)21(25)13-18(22(26)27)19-14-24(4)20-8-6-5-7-17(19)20/h5-12,14,18H,13H2,1-4H3,(H,26,27).
What are the key properties of 4-(4-tert-butylphenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid?
4-(4-tert-butylphenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid has a molecular weight of 363.46 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid is sourced from PubChem (CID 3852756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).