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

C29H31N3O2 — CID 71609511

IUPAC3-[5-[(2S)-2-(benzylamino)propyl]-7-cyano-2,3-dihydroindol-1-yl]propyl benzoate
SMILESC[C@@H](Cc1cc(C#N)c2c(c1)CCN2CCCOC(=O)c1ccccc1)NCc1ccccc1
InChIInChI=1S/C29H31N3O2/c1-22(31-21-23-9-4-2-5-10-23)17-24-18-26-13-15-32(28(26)27(19-24)20-30)14-8-16-34-29(33)25-11-6-3-7-12-25/h2-7,9-12,18-19,22,31H,8,13-17,21H2,1H3/t22-/m0/s1
InChIKeyBMSBBIRIWBUFLD-QFIPXVFZSA-N
MW453.59 g/mol
LogP4.89
Rot. Bonds10

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

3-[5-[(2S)-2-(benzylamino)propyl]-7-cyano-2,3-dihydroindol-1-yl]propyl benzoate (PubChem CID 71609511) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 3-[5-[(2S)-2-(benzylamino)propyl]-7-cyano-2,3-dihydroindol-1-yl]propyl benzoate.

Molecular Properties

Compound Name3-[5-[(2S)-2-(benzylamino)propyl]-7-cyano-2,3-dihydroindol-1-yl]propyl benzoate
PubChem CID71609511
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name3-[5-[(2S)-2-(benzylamino)propyl]-7-cyano-2,3-dihydroindol-1-yl]propyl benzoate
SMILESC[C@@H](Cc1cc(C#N)c2c(c1)CCN2CCCOC(=O)c1ccccc1)NCc1ccccc1
InChIInChI=1S/C29H31N3O2/c1-22(31-21-23-9-4-2-5-10-23)17-24-18-26-13-15-32(28(26)27(19-24)20-30)14-8-16-34-29(33)25-11-6-3-7-12-25/h2-7,9-12,18-19,22,31H,8,13-17,21H2,1H3/t22-/m0/s1
InChIKeyBMSBBIRIWBUFLD-QFIPXVFZSA-N
XLogP4.89
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[7-cyano-5-[(2R)-2-[2-(2-hydroxyphenoxy)ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate
CID 70832900
3-[5-[2-(benzylamino)propanoyl]-7-cyano-2,3-dihydroindol-1-yl]propyl benzoate
CID 146157402
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-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate
CID 145309123
3-[5-(2-acetamidoethyl)-7-formyl-2,3-dihydroindol-1-yl]propyl benzoate
CID 145309128
benzyl N-[(2R)-1-[7-bromo-1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propan-2-yl]carbamate
CID 16744314
ethane;1-(3-ethoxypropyl)-5-(2-oxopropyl)-2,3-dihydroindole-7-carbonitrile
CID 144676200
ethane;5-(2-oxopropyl)-1-(3-propoxypropyl)-2,3-dihydroindole-7-carbonitrile
CID 144676201
5-(2-nitroprop-1-enyl)-1-(3-phenylmethoxypropyl)-2,3-dihydroindole-7-carbonitrile
CID 69093247
5-(2-aminoethyl)-1-(3-ethoxypropyl)-2,3-dihydroindole-7-carbonitrile
CID 144676189
1-acetyl-5-[(2S)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile
CID 54280377

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2S)-2-(benzylamino)propyl]-7-cyano-2,3-dihydroindol-1-yl]propyl benzoate?
The IUPAC name of 3-[5-[(2S)-2-(benzylamino)propyl]-7-cyano-2,3-dihydroindol-1-yl]propyl benzoate (CID 71609511) is 3-[5-[(2S)-2-(benzylamino)propyl]-7-cyano-2,3-dihydroindol-1-yl]propyl benzoate.
What is the SMILES notation for 3-[5-[(2S)-2-(benzylamino)propyl]-7-cyano-2,3-dihydroindol-1-yl]propyl benzoate?
The canonical SMILES for 3-[5-[(2S)-2-(benzylamino)propyl]-7-cyano-2,3-dihydroindol-1-yl]propyl benzoate is C[C@@H](Cc1cc(C#N)c2c(c1)CCN2CCCOC(=O)c1ccccc1)NCc1ccccc1.
What is the InChIKey of 3-[5-[(2S)-2-(benzylamino)propyl]-7-cyano-2,3-dihydroindol-1-yl]propyl benzoate?
The InChIKey is BMSBBIRIWBUFLD-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-22(31-21-23-9-4-2-5-10-23)17-24-18-26-13-15-32(28(26)27(19-24)20-30)14-8-16-34-29(33)25-11-6-3-7-12-25/h2-7,9-12,18-19,22,31H,8,13-17,21H2,1H3/t22-/m0/s1.
What are the key properties of 3-[5-[(2S)-2-(benzylamino)propyl]-7-cyano-2,3-dihydroindol-1-yl]propyl benzoate?
3-[5-[(2S)-2-(benzylamino)propyl]-7-cyano-2,3-dihydroindol-1-yl]propyl benzoate has a molecular weight of 453.59 g/mol, XLogP of 4.89, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2S)-2-(benzylamino)propyl]-7-cyano-2,3-dihydroindol-1-yl]propyl benzoate is sourced from PubChem (CID 71609511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).