3-phenylpropyl 5-(2,3-dihydroindol-1-yl)-5-oxopentanoate

C22H25NO3 — CID 4923773

IUPAC3-phenylpropyl 5-(2,3-dihydroindol-1-yl)-5-oxopentanoate
SMILESO=C(CCCC(=O)N1CCc2ccccc21)OCCCc1ccccc1
InChIInChI=1S/C22H25NO3/c24-21(23-16-15-19-11-4-5-12-20(19)23)13-6-14-22(25)26-17-7-10-18-8-2-1-3-9-18/h1-5,8-9,11-12H,6-7,10,13-17H2
InChIKeyRNEQIHOWNOMGRN-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.92
Rot. Bonds8

About 3-phenylpropyl 5-(2,3-dihydroindol-1-yl)-5-oxopentanoate

3-phenylpropyl 5-(2,3-dihydroindol-1-yl)-5-oxopentanoate (PubChem CID 4923773) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 3-phenylpropyl 5-(2,3-dihydroindol-1-yl)-5-oxopentanoate.

Molecular Properties

Compound Name3-phenylpropyl 5-(2,3-dihydroindol-1-yl)-5-oxopentanoate
PubChem CID4923773
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name3-phenylpropyl 5-(2,3-dihydroindol-1-yl)-5-oxopentanoate
SMILESO=C(CCCC(=O)N1CCc2ccccc21)OCCCc1ccccc1
InChIInChI=1S/C22H25NO3/c24-21(23-16-15-19-11-4-5-12-20(19)23)13-6-14-22(25)26-17-7-10-18-8-2-1-3-9-18/h1-5,8-9,11-12H,6-7,10,13-17H2
InChIKeyRNEQIHOWNOMGRN-UHFFFAOYSA-N
XLogP3.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,6-bis(2,3-dihydroindol-1-yl)hexane-1,6-dione
CID 3096475
6-(2,3-dihydroindol-1-yl)-6-oxohexanoic acid
CID 22906002
1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114
bis(3-phenylpropyl) hexanedioate
CID 59854363
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-[(2-phenylacetyl)amino]propanoate
CID 46696044
bis(3-phenylpropyl) decanedioate
CID 91710064
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2401723
5-amino-1-(2,3-dihydroindol-1-yl)-4-hydroxy-7-phenylheptan-1-one
CID 123837849
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 46789772
1-(2,3-dihydroindol-1-yl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]ethanone
CID 3405769
1-(2,3-dihydroindol-1-yl)undecan-1-one
CID 4052782
1-(2,3-dihydroindol-1-yl)nonan-1-one
CID 3742272

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 5-(2,3-dihydroindol-1-yl)-5-oxopentanoate?
The IUPAC name of 3-phenylpropyl 5-(2,3-dihydroindol-1-yl)-5-oxopentanoate (CID 4923773) is 3-phenylpropyl 5-(2,3-dihydroindol-1-yl)-5-oxopentanoate.
What is the SMILES notation for 3-phenylpropyl 5-(2,3-dihydroindol-1-yl)-5-oxopentanoate?
The canonical SMILES for 3-phenylpropyl 5-(2,3-dihydroindol-1-yl)-5-oxopentanoate is O=C(CCCC(=O)N1CCc2ccccc21)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl 5-(2,3-dihydroindol-1-yl)-5-oxopentanoate?
The InChIKey is RNEQIHOWNOMGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c24-21(23-16-15-19-11-4-5-12-20(19)23)13-6-14-22(25)26-17-7-10-18-8-2-1-3-9-18/h1-5,8-9,11-12H,6-7,10,13-17H2.
What are the key properties of 3-phenylpropyl 5-(2,3-dihydroindol-1-yl)-5-oxopentanoate?
3-phenylpropyl 5-(2,3-dihydroindol-1-yl)-5-oxopentanoate has a molecular weight of 351.45 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 5-(2,3-dihydroindol-1-yl)-5-oxopentanoate is sourced from PubChem (CID 4923773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).