2-[1-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methylindol-3-yl]-2-oxoacetic acid

C28H27NO4 — CID 10003434

IUPAC2-[1-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methylindol-3-yl]-2-oxoacetic acid
SMILESCc1ccc2c(c1)c(C(=O)C(=O)O)cn2-c1ccc(OCc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C28H27NO4/c1-18-5-14-25-23(15-18)24(26(30)27(31)32)16-29(25)21-10-12-22(13-11-21)33-17-19-6-8-20(9-7-19)28(2,3)4/h5-16H,17H2,1-4H3,(H,31,32)
InChIKeyFNJSRAMSUGWQOE-UHFFFAOYSA-N
MW441.53 g/mol
LogP6.08
Rot. Bonds6

About 2-[1-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methylindol-3-yl]-2-oxoacetic acid

2-[1-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methylindol-3-yl]-2-oxoacetic acid (PubChem CID 10003434) has the molecular formula C28H27NO4 and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-[1-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methylindol-3-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[1-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methylindol-3-yl]-2-oxoacetic acid
PubChem CID10003434
Molecular FormulaC28H27NO4
Molecular Weight441.53 g/mol
Exact Mass441.19
IUPAC Name2-[1-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methylindol-3-yl]-2-oxoacetic acid
SMILESCc1ccc2c(c1)c(C(=O)C(=O)O)cn2-c1ccc(OCc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C28H27NO4/c1-18-5-14-25-23(15-18)24(26(30)27(31)32)16-29(25)21-10-12-22(13-11-21)33-17-19-6-8-20(9-7-19)28(2,3)4/h5-16H,17H2,1-4H3,(H,31,32)
InChIKeyFNJSRAMSUGWQOE-UHFFFAOYSA-N
XLogP6.08
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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6-(benzyloxy)-1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole
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2-{5-[3-(6-Benzoyl-1-propylnaphthalen-2-yloxy)propoxy]indol-1-yl}ethanoic acid
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5-(4-Tert-Butylphenyl)-1-[4-(Propan-2-Yloxy)phenyl]-1h-Indole-2-Carboxylic Acid
CID 11510178
methyl 1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole-5-carboxylate
CID 11516830
4-(benzyloxy)-1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole
CID 11517940
5-(benzyloxy)-1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole
CID 11597475
5-methoxy-1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole
CID 11603123
4-{[1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indol-5-yl]oxy}butan-1-ol
CID 11683348

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methylindol-3-yl]-2-oxoacetic acid?
The IUPAC name of 2-[1-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methylindol-3-yl]-2-oxoacetic acid (CID 10003434) is 2-[1-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methylindol-3-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[1-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methylindol-3-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[1-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methylindol-3-yl]-2-oxoacetic acid is Cc1ccc2c(c1)c(C(=O)C(=O)O)cn2-c1ccc(OCc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 2-[1-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methylindol-3-yl]-2-oxoacetic acid?
The InChIKey is FNJSRAMSUGWQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO4/c1-18-5-14-25-23(15-18)24(26(30)27(31)32)16-29(25)21-10-12-22(13-11-21)33-17-19-6-8-20(9-7-19)28(2,3)4/h5-16H,17H2,1-4H3,(H,31,32).
What are the key properties of 2-[1-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methylindol-3-yl]-2-oxoacetic acid?
2-[1-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methylindol-3-yl]-2-oxoacetic acid has a molecular weight of 441.53 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methylindol-3-yl]-2-oxoacetic acid is sourced from PubChem (CID 10003434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).