3-tert-butyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid

Name: 3-tert-butyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₃₀H₃₉NO₄ — CID 11691462

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC3-tert-butyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid

SMILESCCCCCCCCc1ccc(OCC(=O)Cn2cc(C(C)(C)C)c3cc(C(=O)O)ccc32)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)26-18-23(29(33)34)14-17-28(26)31/h12-18,20H,5-11,19,21H2,1-4H3,(H,33,34)

InChIKeyYOFIHHQLZJBRDF-UHFFFAOYSA-N

MW477.65 g/mol

LogP7.19

Rot. Bonds13

About 3-tert-butyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid

3-tert-butyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid (PubChem CID 11691462) 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-5-carboxylic acid.

Molecular Properties

Compound Name	3-tert-butyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid
PubChem CID	11691462
Molecular Formula	C₃₀H₃₉NO₄
Molecular Weight	477.65 g/mol
Exact Mass	477.29
IUPAC Name	3-tert-butyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid
SMILES	CCCCCCCCc1ccc(OCC(=O)Cn2cc(C(C)(C)C)c3cc(C(=O)O)ccc32)cc1
InChI	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)26-18-23(29(33)34)14-17-28(26)31/h12-18,20H,5-11,19,21H2,1-4H3,(H,33,34)
InChIKey	YOFIHHQLZJBRDF-UHFFFAOYSA-N
XLogP	7.19
TPSA	68.53 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	13
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.65
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid?

The IUPAC name of 3-tert-butyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid (CID 11691462) is 3-tert-butyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid.

What is the SMILES notation for 3-tert-butyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid?

The canonical SMILES for 3-tert-butyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid is CCCCCCCCc1ccc(OCC(=O)Cn2cc(C(C)(C)C)c3cc(C(=O)O)ccc32)cc1.

What is the InChIKey of 3-tert-butyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid?

The InChIKey is YOFIHHQLZJBRDF-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)26-18-23(29(33)34)14-17-28(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-5-carboxylic acid?

3-tert-butyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-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-5-carboxylic acid is sourced from PubChem (CID 11691462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 11691462 — identifiers, structure, computed properties (public domain)

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