ethyl 2-[4-(6-methoxy-2,3-dihydroindol-1-yl)-4-oxobutoxy]benzoate

C22H25NO5 — CID 66678879

IUPACethyl 2-[4-(6-methoxy-2,3-dihydroindol-1-yl)-4-oxobutoxy]benzoate
SMILESCCOC(=O)c1ccccc1OCCCC(=O)N1CCc2ccc(OC)cc21
InChIInChI=1S/C22H25NO5/c1-3-27-22(25)18-7-4-5-8-20(18)28-14-6-9-21(24)23-13-12-16-10-11-17(26-2)15-19(16)23/h4-5,7-8,10-11,15H,3,6,9,12-14H2,1-2H3
InChIKeyBUKNXOWPYDLKEC-UHFFFAOYSA-N
MW383.44 g/mol
LogP3.62
Rot. Bonds8

About ethyl 2-[4-(6-methoxy-2,3-dihydroindol-1-yl)-4-oxobutoxy]benzoate

ethyl 2-[4-(6-methoxy-2,3-dihydroindol-1-yl)-4-oxobutoxy]benzoate (PubChem CID 66678879) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is ethyl 2-[4-(6-methoxy-2,3-dihydroindol-1-yl)-4-oxobutoxy]benzoate.

Molecular Properties

Compound Nameethyl 2-[4-(6-methoxy-2,3-dihydroindol-1-yl)-4-oxobutoxy]benzoate
PubChem CID66678879
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Nameethyl 2-[4-(6-methoxy-2,3-dihydroindol-1-yl)-4-oxobutoxy]benzoate
SMILESCCOC(=O)c1ccccc1OCCCC(=O)N1CCc2ccc(OC)cc21
InChIInChI=1S/C22H25NO5/c1-3-27-22(25)18-7-4-5-8-20(18)28-14-6-9-21(24)23-13-12-16-10-11-17(26-2)15-19(16)23/h4-5,7-8,10-11,15H,3,6,9,12-14H2,1-2H3
InChIKeyBUKNXOWPYDLKEC-UHFFFAOYSA-N
XLogP3.62
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(6-methoxy-2,3-dihydroindol-1-yl)-4-oxobutoxy]benzoate?
The IUPAC name of ethyl 2-[4-(6-methoxy-2,3-dihydroindol-1-yl)-4-oxobutoxy]benzoate (CID 66678879) is ethyl 2-[4-(6-methoxy-2,3-dihydroindol-1-yl)-4-oxobutoxy]benzoate.
What is the SMILES notation for ethyl 2-[4-(6-methoxy-2,3-dihydroindol-1-yl)-4-oxobutoxy]benzoate?
The canonical SMILES for ethyl 2-[4-(6-methoxy-2,3-dihydroindol-1-yl)-4-oxobutoxy]benzoate is CCOC(=O)c1ccccc1OCCCC(=O)N1CCc2ccc(OC)cc21.
What is the InChIKey of ethyl 2-[4-(6-methoxy-2,3-dihydroindol-1-yl)-4-oxobutoxy]benzoate?
The InChIKey is BUKNXOWPYDLKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-3-27-22(25)18-7-4-5-8-20(18)28-14-6-9-21(24)23-13-12-16-10-11-17(26-2)15-19(16)23/h4-5,7-8,10-11,15H,3,6,9,12-14H2,1-2H3.
What are the key properties of ethyl 2-[4-(6-methoxy-2,3-dihydroindol-1-yl)-4-oxobutoxy]benzoate?
ethyl 2-[4-(6-methoxy-2,3-dihydroindol-1-yl)-4-oxobutoxy]benzoate has a molecular weight of 383.44 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(6-methoxy-2,3-dihydroindol-1-yl)-4-oxobutoxy]benzoate is sourced from PubChem (CID 66678879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).