4-(4-tert-butylphenyl)-2-(7-ethyl-1H-indol-3-yl)-4-oxobutanoic acid

C24H27NO3 — CID 5095148

IUPAC4-(4-tert-butylphenyl)-2-(7-ethyl-1H-indol-3-yl)-4-oxobutanoic acid
SMILESCCc1cccc2c(C(CC(=O)c3ccc(C(C)(C)C)cc3)C(=O)O)c[nH]c12
InChIInChI=1S/C24H27NO3/c1-5-15-7-6-8-18-20(14-25-22(15)18)19(23(27)28)13-21(26)16-9-11-17(12-10-16)24(2,3)4/h6-12,14,19,25H,5,13H2,1-4H3,(H,27,28)
InChIKeyUCKVLKHHTMNVCA-UHFFFAOYSA-N
MW377.48 g/mol
LogP5.47
Rot. Bonds6

About 4-(4-tert-butylphenyl)-2-(7-ethyl-1H-indol-3-yl)-4-oxobutanoic acid

4-(4-tert-butylphenyl)-2-(7-ethyl-1H-indol-3-yl)-4-oxobutanoic acid (PubChem CID 5095148) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-2-(7-ethyl-1H-indol-3-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-2-(7-ethyl-1H-indol-3-yl)-4-oxobutanoic acid
PubChem CID5095148
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name4-(4-tert-butylphenyl)-2-(7-ethyl-1H-indol-3-yl)-4-oxobutanoic acid
SMILESCCc1cccc2c(C(CC(=O)c3ccc(C(C)(C)C)cc3)C(=O)O)c[nH]c12
InChIInChI=1S/C24H27NO3/c1-5-15-7-6-8-18-20(14-25-22(15)18)19(23(27)28)13-21(26)16-9-11-17(12-10-16)24(2,3)4/h6-12,14,19,25H,5,13H2,1-4H3,(H,27,28)
InChIKeyUCKVLKHHTMNVCA-UHFFFAOYSA-N
XLogP5.47
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.48
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-2-(7-ethyl-1H-indol-3-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(4-tert-butylphenyl)-2-(7-ethyl-1H-indol-3-yl)-4-oxobutanoic acid (CID 5095148) is 4-(4-tert-butylphenyl)-2-(7-ethyl-1H-indol-3-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-tert-butylphenyl)-2-(7-ethyl-1H-indol-3-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-tert-butylphenyl)-2-(7-ethyl-1H-indol-3-yl)-4-oxobutanoic acid is CCc1cccc2c(C(CC(=O)c3ccc(C(C)(C)C)cc3)C(=O)O)c[nH]c12.
What is the InChIKey of 4-(4-tert-butylphenyl)-2-(7-ethyl-1H-indol-3-yl)-4-oxobutanoic acid?
The InChIKey is UCKVLKHHTMNVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3/c1-5-15-7-6-8-18-20(14-25-22(15)18)19(23(27)28)13-21(26)16-9-11-17(12-10-16)24(2,3)4/h6-12,14,19,25H,5,13H2,1-4H3,(H,27,28).
What are the key properties of 4-(4-tert-butylphenyl)-2-(7-ethyl-1H-indol-3-yl)-4-oxobutanoic acid?
4-(4-tert-butylphenyl)-2-(7-ethyl-1H-indol-3-yl)-4-oxobutanoic acid has a molecular weight of 377.48 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-2-(7-ethyl-1H-indol-3-yl)-4-oxobutanoic acid is sourced from PubChem (CID 5095148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).