2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-2-oxoacetic acid

C28H27NO3 — CID 10224267

IUPAC2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-2-oxoacetic acid
SMILESCc1cccc(-c2ccc3c(c2)c(C(=O)C(=O)O)cn3Cc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C28H27NO3/c1-18-6-5-7-20(14-18)21-10-13-25-23(15-21)24(26(30)27(31)32)17-29(25)16-19-8-11-22(12-9-19)28(2,3)4/h5-15,17H,16H2,1-4H3,(H,31,32)
InChIKeyHSXLMAFNWCSZGP-UHFFFAOYSA-N
MW425.53 g/mol
LogP6.23
Rot. Bonds5

About 2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-2-oxoacetic acid

2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-2-oxoacetic acid (PubChem CID 10224267) has the molecular formula C28H27NO3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-2-oxoacetic acid
PubChem CID10224267
Molecular FormulaC28H27NO3
Molecular Weight425.53 g/mol
Exact Mass425.20
IUPAC Name2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-2-oxoacetic acid
SMILESCc1cccc(-c2ccc3c(c2)c(C(=O)C(=O)O)cn3Cc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C28H27NO3/c1-18-6-5-7-20(14-18)21-10-13-25-23(15-21)24(26(30)27(31)32)17-29(25)16-19-8-11-22(12-9-19)28(2,3)4/h5-15,17H,16H2,1-4H3,(H,31,32)
InChIKeyHSXLMAFNWCSZGP-UHFFFAOYSA-N
XLogP6.23
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-2-oxoacetic acid?
The IUPAC name of 2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-2-oxoacetic acid (CID 10224267) is 2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-2-oxoacetic acid is Cc1cccc(-c2ccc3c(c2)c(C(=O)C(=O)O)cn3Cc2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-2-oxoacetic acid?
The InChIKey is HSXLMAFNWCSZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO3/c1-18-6-5-7-20(14-18)21-10-13-25-23(15-21)24(26(30)27(31)32)17-29(25)16-19-8-11-22(12-9-19)28(2,3)4/h5-15,17H,16H2,1-4H3,(H,31,32).
What are the key properties of 2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-2-oxoacetic acid?
2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-2-oxoacetic acid has a molecular weight of 425.53 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-2-oxoacetic acid is sourced from PubChem (CID 10224267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).