3-[5-[(Z)-2-nitroprop-1-enyl]-2,3-dihydroindol-1-yl]propyl benzoate

C21H22N2O4 — CID 70979179

IUPAC3-[5-[(Z)-2-nitroprop-1-enyl]-2,3-dihydroindol-1-yl]propyl benzoate
SMILESC/C(=C/c1ccc2c(c1)CCN2CCCOC(=O)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C21H22N2O4/c1-16(23(25)26)14-17-8-9-20-19(15-17)10-12-22(20)11-5-13-27-21(24)18-6-3-2-4-7-18/h2-4,6-9,14-15H,5,10-13H2,1H3/b16-14-
InChIKeyDXPSNTYBDZHIAJ-PEZBUJJGSA-N
MW366.42 g/mol
LogP3.93
Rot. Bonds7

About 3-[5-[(Z)-2-nitroprop-1-enyl]-2,3-dihydroindol-1-yl]propyl benzoate

3-[5-[(Z)-2-nitroprop-1-enyl]-2,3-dihydroindol-1-yl]propyl benzoate (PubChem CID 70979179) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 3-[5-[(Z)-2-nitroprop-1-enyl]-2,3-dihydroindol-1-yl]propyl benzoate.

Molecular Properties

Compound Name3-[5-[(Z)-2-nitroprop-1-enyl]-2,3-dihydroindol-1-yl]propyl benzoate
PubChem CID70979179
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name3-[5-[(Z)-2-nitroprop-1-enyl]-2,3-dihydroindol-1-yl]propyl benzoate
SMILESC/C(=C/c1ccc2c(c1)CCN2CCCOC(=O)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C21H22N2O4/c1-16(23(25)26)14-17-8-9-20-19(15-17)10-12-22(20)11-5-13-27-21(24)18-6-3-2-4-7-18/h2-4,6-9,14-15H,5,10-13H2,1H3/b16-14-
InChIKeyDXPSNTYBDZHIAJ-PEZBUJJGSA-N
XLogP3.93
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.93
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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Related Compounds

3-[5-[(E)-2-nitroprop-1-enyl]-2,3-dihydroindol-1-yl]propyl 4-fluorobenzoate
CID 53241794
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
3-[5-[(2S)-2-(benzylamino)propyl]-7-cyano-2,3-dihydroindol-1-yl]propyl benzoate
CID 71609511
3-[4-(3-benzoyloxypropyl)piperazin-1-yl]propyl benzoate
CID 50896875
1-butyl-2,3-dihydroindole-5-carbaldehyde;1-butyl-5-[(E)-2-nitroprop-1-enyl]-2,3-dihydroindole;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole-7-carbaldehyde;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole-7-carbonitrile;[(E)-[1-butyl-5-(2-nitropropyl)-2,3-dihydroindol-7-yl]methylideneamino] acetate;(NE)-N-[[1-butyl-5-(2-nitropropyl)-2,3-dihydroindol-7-yl]methylidene]hydroxylamine;methane
CID 172973835
2-(2,3-dihydroindol-1-yl)ethyl acetate
CID 174450799
3-[5-[2-(benzylamino)propanoyl]-7-cyano-2,3-dihydroindol-1-yl]propyl benzoate
CID 146157402
benzyl 3-(5-formyl-2,3-dihydroindol-1-yl)propanoate
CID 87120677
(2R)-2-methyl-3-[1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propanoic acid
CID 118103243
1-(1-butyl-2,3-dihydroindol-5-yl)ethanone
CID 102662303
3-[7-cyano-5-[(2R)-2-[2-(2-hydroxyphenoxy)ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate
CID 70832900

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(Z)-2-nitroprop-1-enyl]-2,3-dihydroindol-1-yl]propyl benzoate?
The IUPAC name of 3-[5-[(Z)-2-nitroprop-1-enyl]-2,3-dihydroindol-1-yl]propyl benzoate (CID 70979179) is 3-[5-[(Z)-2-nitroprop-1-enyl]-2,3-dihydroindol-1-yl]propyl benzoate.
What is the SMILES notation for 3-[5-[(Z)-2-nitroprop-1-enyl]-2,3-dihydroindol-1-yl]propyl benzoate?
The canonical SMILES for 3-[5-[(Z)-2-nitroprop-1-enyl]-2,3-dihydroindol-1-yl]propyl benzoate is C/C(=C/c1ccc2c(c1)CCN2CCCOC(=O)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of 3-[5-[(Z)-2-nitroprop-1-enyl]-2,3-dihydroindol-1-yl]propyl benzoate?
The InChIKey is DXPSNTYBDZHIAJ-PEZBUJJGSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-16(23(25)26)14-17-8-9-20-19(15-17)10-12-22(20)11-5-13-27-21(24)18-6-3-2-4-7-18/h2-4,6-9,14-15H,5,10-13H2,1H3/b16-14-.
What are the key properties of 3-[5-[(Z)-2-nitroprop-1-enyl]-2,3-dihydroindol-1-yl]propyl benzoate?
3-[5-[(Z)-2-nitroprop-1-enyl]-2,3-dihydroindol-1-yl]propyl benzoate has a molecular weight of 366.42 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(Z)-2-nitroprop-1-enyl]-2,3-dihydroindol-1-yl]propyl benzoate is sourced from PubChem (CID 70979179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).