5-(4-tert-butylphenyl)-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid

C28H29NO3 — CID 11510178

IUPAC5-(4-tert-butylphenyl)-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid
SMILESCC(C)Oc1ccc(-n2c(C(=O)O)cc3cc(-c4ccc(C(C)(C)C)cc4)ccc32)cc1
InChIInChI=1S/C28H29NO3/c1-18(2)32-24-13-11-23(12-14-24)29-25-15-8-20(16-21(25)17-26(29)27(30)31)19-6-9-22(10-7-19)28(3,4)5/h6-18H,1-5H3,(H,30,31)
InChIKeyGUMCVDVWBMLUSQ-UHFFFAOYSA-N
MW427.54 g/mol
LogP7.08
Rot. Bonds5

About 5-(4-tert-butylphenyl)-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid

5-(4-tert-butylphenyl)-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid (PubChem CID 11510178) has the molecular formula C28H29NO3 and a molecular weight of 427.54 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid
PubChem CID11510178
Molecular FormulaC28H29NO3
Molecular Weight427.54 g/mol
Exact Mass427.21
IUPAC Name5-(4-tert-butylphenyl)-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid
SMILESCC(C)Oc1ccc(-n2c(C(=O)O)cc3cc(-c4ccc(C(C)(C)C)cc4)ccc32)cc1
InChIInChI=1S/C28H29NO3/c1-18(2)32-24-13-11-23(12-14-24)29-25-15-8-20(16-21(25)17-26(29)27(30)31)19-6-9-22(10-7-19)28(3,4)5/h6-18H,1-5H3,(H,30,31)
InChIKeyGUMCVDVWBMLUSQ-UHFFFAOYSA-N
XLogP7.08
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid?
The IUPAC name of 5-(4-tert-butylphenyl)-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid (CID 11510178) is 5-(4-tert-butylphenyl)-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid.
What is the SMILES notation for 5-(4-tert-butylphenyl)-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid?
The canonical SMILES for 5-(4-tert-butylphenyl)-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid is CC(C)Oc1ccc(-n2c(C(=O)O)cc3cc(-c4ccc(C(C)(C)C)cc4)ccc32)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid?
The InChIKey is GUMCVDVWBMLUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO3/c1-18(2)32-24-13-11-23(12-14-24)29-25-15-8-20(16-21(25)17-26(29)27(30)31)19-6-9-22(10-7-19)28(3,4)5/h6-18H,1-5H3,(H,30,31).
What are the key properties of 5-(4-tert-butylphenyl)-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid?
5-(4-tert-butylphenyl)-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid has a molecular weight of 427.54 g/mol, XLogP of 7.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid is sourced from PubChem (CID 11510178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).