5-(2-nitroprop-1-enyl)-1-(3-phenylmethoxypropyl)-2,3-dihydroindole-7-carbonitrile

C22H23N3O3 — CID 69093247

IUPAC5-(2-nitroprop-1-enyl)-1-(3-phenylmethoxypropyl)-2,3-dihydroindole-7-carbonitrile
SMILESCC(=Cc1cc(C#N)c2c(c1)CCN2CCCOCc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C22H23N3O3/c1-17(25(26)27)12-19-13-20-8-10-24(22(20)21(14-19)15-23)9-5-11-28-16-18-6-3-2-4-7-18/h2-4,6-7,12-14H,5,8-11,16H2,1H3
InChIKeySQOJVGIHMZENEY-UHFFFAOYSA-N
MW377.44 g/mol
LogP4.17
Rot. Bonds8

About 5-(2-nitroprop-1-enyl)-1-(3-phenylmethoxypropyl)-2,3-dihydroindole-7-carbonitrile

5-(2-nitroprop-1-enyl)-1-(3-phenylmethoxypropyl)-2,3-dihydroindole-7-carbonitrile (PubChem CID 69093247) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 5-(2-nitroprop-1-enyl)-1-(3-phenylmethoxypropyl)-2,3-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name5-(2-nitroprop-1-enyl)-1-(3-phenylmethoxypropyl)-2,3-dihydroindole-7-carbonitrile
PubChem CID69093247
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name5-(2-nitroprop-1-enyl)-1-(3-phenylmethoxypropyl)-2,3-dihydroindole-7-carbonitrile
SMILESCC(=Cc1cc(C#N)c2c(c1)CCN2CCCOCc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C22H23N3O3/c1-17(25(26)27)12-19-13-20-8-10-24(22(20)21(14-19)15-23)9-5-11-28-16-18-6-3-2-4-7-18/h2-4,6-7,12-14H,5,8-11,16H2,1H3
InChIKeySQOJVGIHMZENEY-UHFFFAOYSA-N
XLogP4.17
TPSA79.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-nitroprop-1-enyl)-1-(3-phenylmethoxypropyl)-2,3-dihydroindole-7-carbonitrile?
The IUPAC name of 5-(2-nitroprop-1-enyl)-1-(3-phenylmethoxypropyl)-2,3-dihydroindole-7-carbonitrile (CID 69093247) is 5-(2-nitroprop-1-enyl)-1-(3-phenylmethoxypropyl)-2,3-dihydroindole-7-carbonitrile.
What is the SMILES notation for 5-(2-nitroprop-1-enyl)-1-(3-phenylmethoxypropyl)-2,3-dihydroindole-7-carbonitrile?
The canonical SMILES for 5-(2-nitroprop-1-enyl)-1-(3-phenylmethoxypropyl)-2,3-dihydroindole-7-carbonitrile is CC(=Cc1cc(C#N)c2c(c1)CCN2CCCOCc1ccccc1)[N+](=O)[O-].
What is the InChIKey of 5-(2-nitroprop-1-enyl)-1-(3-phenylmethoxypropyl)-2,3-dihydroindole-7-carbonitrile?
The InChIKey is SQOJVGIHMZENEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-17(25(26)27)12-19-13-20-8-10-24(22(20)21(14-19)15-23)9-5-11-28-16-18-6-3-2-4-7-18/h2-4,6-7,12-14H,5,8-11,16H2,1H3.
What are the key properties of 5-(2-nitroprop-1-enyl)-1-(3-phenylmethoxypropyl)-2,3-dihydroindole-7-carbonitrile?
5-(2-nitroprop-1-enyl)-1-(3-phenylmethoxypropyl)-2,3-dihydroindole-7-carbonitrile has a molecular weight of 377.44 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-nitroprop-1-enyl)-1-(3-phenylmethoxypropyl)-2,3-dihydroindole-7-carbonitrile is sourced from PubChem (CID 69093247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).