3-[1-(4-tert-butylphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid

C29H31NO2 — CID 59317777

IUPAC3-[1-(4-tert-butylphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
SMILESCC(C)(C)c1ccc(-n2cc(CCc3ccccc3)c3cc(CCC(=O)O)ccc32)cc1
InChIInChI=1S/C29H31NO2/c1-29(2,3)24-13-15-25(16-14-24)30-20-23(12-9-21-7-5-4-6-8-21)26-19-22(10-17-27(26)30)11-18-28(31)32/h4-8,10,13-17,19-20H,9,11-12,18H2,1-3H3,(H,31,32)
InChIKeyHAJWPTGTECFFTO-UHFFFAOYSA-N
MW425.57 g/mol
LogP6.73
Rot. Bonds7

About 3-[1-(4-tert-butylphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid

3-[1-(4-tert-butylphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid (PubChem CID 59317777) has the molecular formula C29H31NO2 and a molecular weight of 425.57 g/mol. Its IUPAC name is 3-[1-(4-tert-butylphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-tert-butylphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
PubChem CID59317777
Molecular FormulaC29H31NO2
Molecular Weight425.57 g/mol
Exact Mass425.24
IUPAC Name3-[1-(4-tert-butylphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
SMILESCC(C)(C)c1ccc(-n2cc(CCc3ccccc3)c3cc(CCC(=O)O)ccc32)cc1
InChIInChI=1S/C29H31NO2/c1-29(2,3)24-13-15-25(16-14-24)30-20-23(12-9-21-7-5-4-6-8-21)26-19-22(10-17-27(26)30)11-18-28(31)32/h4-8,10,13-17,19-20H,9,11-12,18H2,1-3H3,(H,31,32)
InChIKeyHAJWPTGTECFFTO-UHFFFAOYSA-N
XLogP6.73
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-tert-butylphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid?
The IUPAC name of 3-[1-(4-tert-butylphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid (CID 59317777) is 3-[1-(4-tert-butylphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-tert-butylphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-tert-butylphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid is CC(C)(C)c1ccc(-n2cc(CCc3ccccc3)c3cc(CCC(=O)O)ccc32)cc1.
What is the InChIKey of 3-[1-(4-tert-butylphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid?
The InChIKey is HAJWPTGTECFFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO2/c1-29(2,3)24-13-15-25(16-14-24)30-20-23(12-9-21-7-5-4-6-8-21)26-19-22(10-17-27(26)30)11-18-28(31)32/h4-8,10,13-17,19-20H,9,11-12,18H2,1-3H3,(H,31,32).
What are the key properties of 3-[1-(4-tert-butylphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid?
3-[1-(4-tert-butylphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid has a molecular weight of 425.57 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-tert-butylphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid is sourced from PubChem (CID 59317777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).