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

C29H31NO3 — CID 44585939

IUPAC5-[(4-tert-butylphenyl)methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid
SMILESCC(C)Oc1ccc(-n2c(C(=O)O)cc3cc(Cc4ccc(C(C)(C)C)cc4)ccc32)cc1
InChIInChI=1S/C29H31NO3/c1-19(2)33-25-13-11-24(12-14-25)30-26-15-8-21(17-22(26)18-27(30)28(31)32)16-20-6-9-23(10-7-20)29(3,4)5/h6-15,17-19H,16H2,1-5H3,(H,31,32)
InChIKeyAOIVSFVPHPQKGL-UHFFFAOYSA-N
MW441.57 g/mol
LogP7.00
Rot. Bonds6

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

5-[(4-tert-butylphenyl)methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid (PubChem CID 44585939) has the molecular formula C29H31NO3 and a molecular weight of 441.57 g/mol. Its IUPAC name is 5-[(4-tert-butylphenyl)methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-tert-butylphenyl)methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid
PubChem CID44585939
Molecular FormulaC29H31NO3
Molecular Weight441.57 g/mol
Exact Mass441.23
IUPAC Name5-[(4-tert-butylphenyl)methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid
SMILESCC(C)Oc1ccc(-n2c(C(=O)O)cc3cc(Cc4ccc(C(C)(C)C)cc4)ccc32)cc1
InChIInChI=1S/C29H31NO3/c1-19(2)33-25-13-11-24(12-14-25)30-26-15-8-21(17-22(26)18-27(30)28(31)32)16-20-6-9-23(10-7-20)29(3,4)5/h6-15,17-19H,16H2,1-5H3,(H,31,32)
InChIKeyAOIVSFVPHPQKGL-UHFFFAOYSA-N
XLogP7.00
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 57.00
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)methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid?
The IUPAC name of 5-[(4-tert-butylphenyl)methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid (CID 44585939) is 5-[(4-tert-butylphenyl)methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid.
What is the SMILES notation for 5-[(4-tert-butylphenyl)methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid?
The canonical SMILES for 5-[(4-tert-butylphenyl)methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid is CC(C)Oc1ccc(-n2c(C(=O)O)cc3cc(Cc4ccc(C(C)(C)C)cc4)ccc32)cc1.
What is the InChIKey of 5-[(4-tert-butylphenyl)methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid?
The InChIKey is AOIVSFVPHPQKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO3/c1-19(2)33-25-13-11-24(12-14-25)30-26-15-8-21(17-22(26)18-27(30)28(31)32)16-20-6-9-23(10-7-20)29(3,4)5/h6-15,17-19H,16H2,1-5H3,(H,31,32).
What are the key properties of 5-[(4-tert-butylphenyl)methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid?
5-[(4-tert-butylphenyl)methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid has a molecular weight of 441.57 g/mol, XLogP of 7.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butylphenyl)methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid is sourced from PubChem (CID 44585939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).