3-tert-butyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-6-carboxylic acid

C30H39NO4 — CID 68841315

IUPAC3-tert-butyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-6-carboxylic acid
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2cc(C(C)(C)C)c3ccc(C(=O)O)cc32)cc1
InChIInChI=1S/C30H39NO4/c1-5-6-7-8-9-10-11-22-12-15-25(16-13-22)35-21-24(32)19-31-20-27(30(2,3)4)26-17-14-23(29(33)34)18-28(26)31/h12-18,20H,5-11,19,21H2,1-4H3,(H,33,34)
InChIKeyWJAHAFVAJLQWBH-UHFFFAOYSA-N
MW477.65 g/mol
LogP7.19
Rot. Bonds13

About 3-tert-butyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-6-carboxylic acid

3-tert-butyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-6-carboxylic acid (PubChem CID 68841315) has the molecular formula C30H39NO4 and a molecular weight of 477.65 g/mol. Its IUPAC name is 3-tert-butyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-6-carboxylic acid
PubChem CID68841315
Molecular FormulaC30H39NO4
Molecular Weight477.65 g/mol
Exact Mass477.29
IUPAC Name3-tert-butyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-6-carboxylic acid
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2cc(C(C)(C)C)c3ccc(C(=O)O)cc32)cc1
InChIInChI=1S/C30H39NO4/c1-5-6-7-8-9-10-11-22-12-15-25(16-13-22)35-21-24(32)19-31-20-27(30(2,3)4)26-17-14-23(29(33)34)18-28(26)31/h12-18,20H,5-11,19,21H2,1-4H3,(H,33,34)
InChIKeyWJAHAFVAJLQWBH-UHFFFAOYSA-N
XLogP7.19
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylate
CID 12992907
4-[4-(4-octylphenoxy)-3-oxobutanoyl]benzoic acid
CID 91806985
3-(6-methoxy-6-oxohexanoyl)-2-methyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid
CID 67541988
tert-butyl 1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrole-3-carboxylate
CID 12992901
1-[3-(4-octylphenoxy)-2-oxopropyl]indole-2-carboxylic acid
CID 11502687
3-hexanoyl-1-[2-oxo-3-(4-phenylphenoxy)propyl]indole-5-carboxylic acid
CID 59497958
1-(4-octylphenoxy)-3-(triazol-2-yl)propan-2-one
CID 134139447
2-(4-octylphenoxy)acetic acid
CID 27145
4-[5-carboxyoxy-2-[3-(4-octylphenoxy)-2-oxopropyl]-1H-indole-3-carbonyl]benzoic acid
CID 68729055
1-(4-octylphenoxy)-3-pyrrolo[2,3-b]pyridin-1-ylpropan-2-one
CID 134150981
2-(4-hexylphenoxy)acetyl chloride
CID 86712364
2-(4-nonylphenoxy)acetamide
CID 54388059

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-6-carboxylic acid?
The IUPAC name of 3-tert-butyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-6-carboxylic acid (CID 68841315) is 3-tert-butyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-6-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-6-carboxylic acid?
The canonical SMILES for 3-tert-butyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-6-carboxylic acid is CCCCCCCCc1ccc(OCC(=O)Cn2cc(C(C)(C)C)c3ccc(C(=O)O)cc32)cc1.
What is the InChIKey of 3-tert-butyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-6-carboxylic acid?
The InChIKey is WJAHAFVAJLQWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39NO4/c1-5-6-7-8-9-10-11-22-12-15-25(16-13-22)35-21-24(32)19-31-20-27(30(2,3)4)26-17-14-23(29(33)34)18-28(26)31/h12-18,20H,5-11,19,21H2,1-4H3,(H,33,34).
What are the key properties of 3-tert-butyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-6-carboxylic acid?
3-tert-butyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-6-carboxylic acid has a molecular weight of 477.65 g/mol, XLogP of 7.19, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-6-carboxylic acid is sourced from PubChem (CID 68841315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).