2-[4-[[3-ethyl-2-(3-ethylhexan-3-yl)-1H-indol-6-yl]oxy]butyl]isoindole-1,3-dione

C30H38N2O3 — CID 91427234

IUPAC2-[4-[[3-ethyl-2-(3-ethylhexan-3-yl)-1H-indol-6-yl]oxy]butyl]isoindole-1,3-dione
SMILESCCCC(CC)(CC)c1[nH]c2cc(OCCCCN3C(=O)c4ccccc4C3=O)ccc2c1CC
InChIInChI=1S/C30H38N2O3/c1-5-17-30(7-3,8-4)27-22(6-2)23-16-15-21(20-26(23)31-27)35-19-12-11-18-32-28(33)24-13-9-10-14-25(24)29(32)34/h9-10,13-16,20,31H,5-8,11-12,17-19H2,1-4H3
InChIKeyWCOBPKNLLDEBJJ-UHFFFAOYSA-N
MW474.65 g/mol
LogP7.04
Rot. Bonds12

About 2-[4-[[3-ethyl-2-(3-ethylhexan-3-yl)-1H-indol-6-yl]oxy]butyl]isoindole-1,3-dione

2-[4-[[3-ethyl-2-(3-ethylhexan-3-yl)-1H-indol-6-yl]oxy]butyl]isoindole-1,3-dione (PubChem CID 91427234) has the molecular formula C30H38N2O3 and a molecular weight of 474.65 g/mol. Its IUPAC name is 2-[4-[[3-ethyl-2-(3-ethylhexan-3-yl)-1H-indol-6-yl]oxy]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[[3-ethyl-2-(3-ethylhexan-3-yl)-1H-indol-6-yl]oxy]butyl]isoindole-1,3-dione
PubChem CID91427234
Molecular FormulaC30H38N2O3
Molecular Weight474.65 g/mol
Exact Mass474.29
IUPAC Name2-[4-[[3-ethyl-2-(3-ethylhexan-3-yl)-1H-indol-6-yl]oxy]butyl]isoindole-1,3-dione
SMILESCCCC(CC)(CC)c1[nH]c2cc(OCCCCN3C(=O)c4ccccc4C3=O)ccc2c1CC
InChIInChI=1S/C30H38N2O3/c1-5-17-30(7-3,8-4)27-22(6-2)23-16-15-21(20-26(23)31-27)35-19-12-11-18-32-28(33)24-13-9-10-14-25(24)29(32)34/h9-10,13-16,20,31H,5-8,11-12,17-19H2,1-4H3
InChIKeyWCOBPKNLLDEBJJ-UHFFFAOYSA-N
XLogP7.04
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.65
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-ethyl-2-(3-ethylhexan-3-yl)-1H-indol-6-yl]oxy]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[[3-ethyl-2-(3-ethylhexan-3-yl)-1H-indol-6-yl]oxy]butyl]isoindole-1,3-dione (CID 91427234) is 2-[4-[[3-ethyl-2-(3-ethylhexan-3-yl)-1H-indol-6-yl]oxy]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[[3-ethyl-2-(3-ethylhexan-3-yl)-1H-indol-6-yl]oxy]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[[3-ethyl-2-(3-ethylhexan-3-yl)-1H-indol-6-yl]oxy]butyl]isoindole-1,3-dione is CCCC(CC)(CC)c1[nH]c2cc(OCCCCN3C(=O)c4ccccc4C3=O)ccc2c1CC.
What is the InChIKey of 2-[4-[[3-ethyl-2-(3-ethylhexan-3-yl)-1H-indol-6-yl]oxy]butyl]isoindole-1,3-dione?
The InChIKey is WCOBPKNLLDEBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O3/c1-5-17-30(7-3,8-4)27-22(6-2)23-16-15-21(20-26(23)31-27)35-19-12-11-18-32-28(33)24-13-9-10-14-25(24)29(32)34/h9-10,13-16,20,31H,5-8,11-12,17-19H2,1-4H3.
What are the key properties of 2-[4-[[3-ethyl-2-(3-ethylhexan-3-yl)-1H-indol-6-yl]oxy]butyl]isoindole-1,3-dione?
2-[4-[[3-ethyl-2-(3-ethylhexan-3-yl)-1H-indol-6-yl]oxy]butyl]isoindole-1,3-dione has a molecular weight of 474.65 g/mol, XLogP of 7.04, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-ethyl-2-(3-ethylhexan-3-yl)-1H-indol-6-yl]oxy]butyl]isoindole-1,3-dione is sourced from PubChem (CID 91427234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).