3-[5-[(E)-2-nitroprop-1-enyl]-2,3-dihydroindol-1-yl]propyl 4-fluorobenzoate

C21H21FN2O4 — CID 53241794

IUPAC3-[5-[(E)-2-nitroprop-1-enyl]-2,3-dihydroindol-1-yl]propyl 4-fluorobenzoate
SMILESC/C(=C\c1ccc2c(c1)CCN2CCCOC(=O)c1ccc(F)cc1)[N+](=O)[O-]
InChIInChI=1S/C21H21FN2O4/c1-15(24(26)27)13-16-3-8-20-18(14-16)9-11-23(20)10-2-12-28-21(25)17-4-6-19(22)7-5-17/h3-8,13-14H,2,9-12H2,1H3/b15-13+
InChIKeyRYHNPTVJVGBGCS-FYWRMAATSA-N
MW384.41 g/mol
LogP4.07
Rot. Bonds7

About 3-[5-[(E)-2-nitroprop-1-enyl]-2,3-dihydroindol-1-yl]propyl 4-fluorobenzoate

3-[5-[(E)-2-nitroprop-1-enyl]-2,3-dihydroindol-1-yl]propyl 4-fluorobenzoate (PubChem CID 53241794) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is 3-[5-[(E)-2-nitroprop-1-enyl]-2,3-dihydroindol-1-yl]propyl 4-fluorobenzoate.

Molecular Properties

Compound Name3-[5-[(E)-2-nitroprop-1-enyl]-2,3-dihydroindol-1-yl]propyl 4-fluorobenzoate
PubChem CID53241794
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC Name3-[5-[(E)-2-nitroprop-1-enyl]-2,3-dihydroindol-1-yl]propyl 4-fluorobenzoate
SMILESC/C(=C\c1ccc2c(c1)CCN2CCCOC(=O)c1ccc(F)cc1)[N+](=O)[O-]
InChIInChI=1S/C21H21FN2O4/c1-15(24(26)27)13-16-3-8-20-18(14-16)9-11-23(20)10-2-12-28-21(25)17-4-6-19(22)7-5-17/h3-8,13-14H,2,9-12H2,1H3/b15-13+
InChIKeyRYHNPTVJVGBGCS-FYWRMAATSA-N
XLogP4.07
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 54.07
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 3-[5-[(E)-2-nitroprop-1-enyl]-2,3-dihydroindol-1-yl]propyl 4-fluorobenzoate?
The IUPAC name of 3-[5-[(E)-2-nitroprop-1-enyl]-2,3-dihydroindol-1-yl]propyl 4-fluorobenzoate (CID 53241794) is 3-[5-[(E)-2-nitroprop-1-enyl]-2,3-dihydroindol-1-yl]propyl 4-fluorobenzoate.
What is the SMILES notation for 3-[5-[(E)-2-nitroprop-1-enyl]-2,3-dihydroindol-1-yl]propyl 4-fluorobenzoate?
The canonical SMILES for 3-[5-[(E)-2-nitroprop-1-enyl]-2,3-dihydroindol-1-yl]propyl 4-fluorobenzoate is C/C(=C\c1ccc2c(c1)CCN2CCCOC(=O)c1ccc(F)cc1)[N+](=O)[O-].
What is the InChIKey of 3-[5-[(E)-2-nitroprop-1-enyl]-2,3-dihydroindol-1-yl]propyl 4-fluorobenzoate?
The InChIKey is RYHNPTVJVGBGCS-FYWRMAATSA-N. The full InChI is InChI=1S/C21H21FN2O4/c1-15(24(26)27)13-16-3-8-20-18(14-16)9-11-23(20)10-2-12-28-21(25)17-4-6-19(22)7-5-17/h3-8,13-14H,2,9-12H2,1H3/b15-13+.
What are the key properties of 3-[5-[(E)-2-nitroprop-1-enyl]-2,3-dihydroindol-1-yl]propyl 4-fluorobenzoate?
3-[5-[(E)-2-nitroprop-1-enyl]-2,3-dihydroindol-1-yl]propyl 4-fluorobenzoate has a molecular weight of 384.41 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(E)-2-nitroprop-1-enyl]-2,3-dihydroindol-1-yl]propyl 4-fluorobenzoate is sourced from PubChem (CID 53241794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).