3-[5-[2-(benzylamino)propanoyl]-7-cyano-2,3-dihydroindol-1-yl]propyl benzoate

C29H29N3O3 — CID 146157402

IUPAC3-[5-[2-(benzylamino)propanoyl]-7-cyano-2,3-dihydroindol-1-yl]propyl benzoate
SMILESCC(NCc1ccccc1)C(=O)c1cc(C#N)c2c(c1)CCN2CCCOC(=O)c1ccccc1
InChIInChI=1S/C29H29N3O3/c1-21(31-20-22-9-4-2-5-10-22)28(33)25-17-24-13-15-32(27(24)26(18-25)19-30)14-8-16-35-29(34)23-11-6-3-7-12-23/h2-7,9-12,17-18,21,31H,8,13-16,20H2,1H3
InChIKeyOGTVXJHAGHXOTF-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.53
Rot. Bonds10

About 3-[5-[2-(benzylamino)propanoyl]-7-cyano-2,3-dihydroindol-1-yl]propyl benzoate

3-[5-[2-(benzylamino)propanoyl]-7-cyano-2,3-dihydroindol-1-yl]propyl benzoate (PubChem CID 146157402) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is 3-[5-[2-(benzylamino)propanoyl]-7-cyano-2,3-dihydroindol-1-yl]propyl benzoate.

Molecular Properties

Compound Name3-[5-[2-(benzylamino)propanoyl]-7-cyano-2,3-dihydroindol-1-yl]propyl benzoate
PubChem CID146157402
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC Name3-[5-[2-(benzylamino)propanoyl]-7-cyano-2,3-dihydroindol-1-yl]propyl benzoate
SMILESCC(NCc1ccccc1)C(=O)c1cc(C#N)c2c(c1)CCN2CCCOC(=O)c1ccccc1
InChIInChI=1S/C29H29N3O3/c1-21(31-20-22-9-4-2-5-10-22)28(33)25-17-24-13-15-32(27(24)26(18-25)19-30)14-8-16-35-29(34)23-11-6-3-7-12-23/h2-7,9-12,17-18,21,31H,8,13-16,20H2,1H3
InChIKeyOGTVXJHAGHXOTF-UHFFFAOYSA-N
XLogP4.53
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[(2S)-2-(benzylamino)propyl]-7-cyano-2,3-dihydroindol-1-yl]propyl benzoate
CID 71609511
3-[7-cyano-5-[(2R)-2-[2-(2-hydroxyphenoxy)ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate
CID 70832900
3-[7-cyano-5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate
CID 18360864
3-[7-cyano-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2,3-dihydroindol-1-yl]propyl benzoate
CID 145309157
3-[5-(2-acetamidoethyl)-7-formyl-2,3-dihydroindol-1-yl]propyl benzoate
CID 145309128
3-[5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate
CID 145309123
5-(2-nitroprop-1-enyl)-1-(3-phenylmethoxypropyl)-2,3-dihydroindole-7-carbonitrile
CID 69093247
ethane;1-(3-ethoxypropyl)-5-(2-oxopropyl)-2,3-dihydroindole-7-carbonitrile
CID 144676200
3-[5-[(Z)-2-nitroprop-1-enyl]-2,3-dihydroindol-1-yl]propyl benzoate
CID 70979179
2-(benzylamino)-1-(4-fluorophenyl)propan-1-one
CID 82100447
3-[4-(3-benzoyloxypropyl)piperazin-1-yl]propyl benzoate
CID 50896875
5-(2-aminoethyl)-1-(3-ethoxypropyl)-2,3-dihydroindole-7-carbonitrile
CID 144676189

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(benzylamino)propanoyl]-7-cyano-2,3-dihydroindol-1-yl]propyl benzoate?
The IUPAC name of 3-[5-[2-(benzylamino)propanoyl]-7-cyano-2,3-dihydroindol-1-yl]propyl benzoate (CID 146157402) is 3-[5-[2-(benzylamino)propanoyl]-7-cyano-2,3-dihydroindol-1-yl]propyl benzoate.
What is the SMILES notation for 3-[5-[2-(benzylamino)propanoyl]-7-cyano-2,3-dihydroindol-1-yl]propyl benzoate?
The canonical SMILES for 3-[5-[2-(benzylamino)propanoyl]-7-cyano-2,3-dihydroindol-1-yl]propyl benzoate is CC(NCc1ccccc1)C(=O)c1cc(C#N)c2c(c1)CCN2CCCOC(=O)c1ccccc1.
What is the InChIKey of 3-[5-[2-(benzylamino)propanoyl]-7-cyano-2,3-dihydroindol-1-yl]propyl benzoate?
The InChIKey is OGTVXJHAGHXOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3/c1-21(31-20-22-9-4-2-5-10-22)28(33)25-17-24-13-15-32(27(24)26(18-25)19-30)14-8-16-35-29(34)23-11-6-3-7-12-23/h2-7,9-12,17-18,21,31H,8,13-16,20H2,1H3.
What are the key properties of 3-[5-[2-(benzylamino)propanoyl]-7-cyano-2,3-dihydroindol-1-yl]propyl benzoate?
3-[5-[2-(benzylamino)propanoyl]-7-cyano-2,3-dihydroindol-1-yl]propyl benzoate has a molecular weight of 467.57 g/mol, XLogP of 4.53, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(benzylamino)propanoyl]-7-cyano-2,3-dihydroindol-1-yl]propyl benzoate is sourced from PubChem (CID 146157402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).