3-[5-(2-aminopropyl)-7-cyano-2,3-dihydro-1H-indol-3-yl]propyl benzoate

C22H25N3O2 — CID 123413528

IUPAC3-[5-(2-aminopropyl)-7-cyano-2,3-dihydro-1H-indol-3-yl]propyl benzoate
SMILESCC(N)Cc1cc(C#N)c2c(c1)C(CCCOC(=O)c1ccccc1)CN2
InChIInChI=1S/C22H25N3O2/c1-15(24)10-16-11-19(13-23)21-20(12-16)18(14-25-21)8-5-9-27-22(26)17-6-3-2-4-7-17/h2-4,6-7,11-12,15,18,25H,5,8-10,14,24H2,1H3
InChIKeyJZEGMPMSGAWGCU-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.59
Rot. Bonds7

About 3-[5-(2-aminopropyl)-7-cyano-2,3-dihydro-1H-indol-3-yl]propyl benzoate

3-[5-(2-aminopropyl)-7-cyano-2,3-dihydro-1H-indol-3-yl]propyl benzoate (PubChem CID 123413528) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 3-[5-(2-aminopropyl)-7-cyano-2,3-dihydro-1H-indol-3-yl]propyl benzoate.

Molecular Properties

Compound Name3-[5-(2-aminopropyl)-7-cyano-2,3-dihydro-1H-indol-3-yl]propyl benzoate
PubChem CID123413528
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name3-[5-(2-aminopropyl)-7-cyano-2,3-dihydro-1H-indol-3-yl]propyl benzoate
SMILESCC(N)Cc1cc(C#N)c2c(c1)C(CCCOC(=O)c1ccccc1)CN2
InChIInChI=1S/C22H25N3O2/c1-15(24)10-16-11-19(13-23)21-20(12-16)18(14-25-21)8-5-9-27-22(26)17-6-3-2-4-7-17/h2-4,6-7,11-12,15,18,25H,5,8-10,14,24H2,1H3
InChIKeyJZEGMPMSGAWGCU-UHFFFAOYSA-N
XLogP3.59
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[5-(2-aminopropyl)-7-cyano-2,3-dihydro-1H-indol-3-yl]propyl benzoate with MolForge

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Related Compounds

3-[5-[(2S)-2-(benzylamino)propyl]-7-cyano-2,3-dihydroindol-1-yl]propyl benzoate
CID 71609511
5-cyanopentyl benzoate
CID 118627179
[(4S)-4-cyano-4-hydroxybutyl] benzoate
CID 101359500
3-cyanopropyl 3-cyanobenzoate
CID 46573563
(111C)butyl benzoate
CID 11994383
4-bromopentyl benzoate
CID 11288720
14-methylpentadecyl benzoate
CID 141181298
6-methylhept-4-ynyl benzoate
CID 123596224
3-[3-tri(propan-2-yl)silyloxyphenyl]propyl benzoate
CID 177403217
(2S)-2-amino-3-(3-benzoyloxy-4-cyanophenyl)propanoic acid
CID 139968556
3-[7-cyano-5-[(2R)-2-[2-(2-hydroxyphenoxy)ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate
CID 70832900
propyl 3-cyanobenzoate
CID 43389575

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-aminopropyl)-7-cyano-2,3-dihydro-1H-indol-3-yl]propyl benzoate?
The IUPAC name of 3-[5-(2-aminopropyl)-7-cyano-2,3-dihydro-1H-indol-3-yl]propyl benzoate (CID 123413528) is 3-[5-(2-aminopropyl)-7-cyano-2,3-dihydro-1H-indol-3-yl]propyl benzoate.
What is the SMILES notation for 3-[5-(2-aminopropyl)-7-cyano-2,3-dihydro-1H-indol-3-yl]propyl benzoate?
The canonical SMILES for 3-[5-(2-aminopropyl)-7-cyano-2,3-dihydro-1H-indol-3-yl]propyl benzoate is CC(N)Cc1cc(C#N)c2c(c1)C(CCCOC(=O)c1ccccc1)CN2.
What is the InChIKey of 3-[5-(2-aminopropyl)-7-cyano-2,3-dihydro-1H-indol-3-yl]propyl benzoate?
The InChIKey is JZEGMPMSGAWGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-15(24)10-16-11-19(13-23)21-20(12-16)18(14-25-21)8-5-9-27-22(26)17-6-3-2-4-7-17/h2-4,6-7,11-12,15,18,25H,5,8-10,14,24H2,1H3.
What are the key properties of 3-[5-(2-aminopropyl)-7-cyano-2,3-dihydro-1H-indol-3-yl]propyl benzoate?
3-[5-(2-aminopropyl)-7-cyano-2,3-dihydro-1H-indol-3-yl]propyl benzoate has a molecular weight of 363.46 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-aminopropyl)-7-cyano-2,3-dihydro-1H-indol-3-yl]propyl benzoate is sourced from PubChem (CID 123413528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).