2-(4-fluorophenyl)-3-[1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile

C24H16FN3O2 — CID 2967378

IUPAC2-(4-fluorophenyl)-3-[1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile
SMILESN#CC(=Cc1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12)c1ccc(F)cc1
InChIInChI=1S/C24H16FN3O2/c25-21-9-7-18(8-10-21)19(14-26)13-20-16-27(24-4-2-1-3-23(20)24)15-17-5-11-22(12-6-17)28(29)30/h1-13,16H,15H2
InChIKeyMHZMBMVANQWBRE-UHFFFAOYSA-N
MW397.41 g/mol
LogP5.80
Rot. Bonds5

About 2-(4-fluorophenyl)-3-[1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile

2-(4-fluorophenyl)-3-[1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile (PubChem CID 2967378) has the molecular formula C24H16FN3O2 and a molecular weight of 397.41 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-[1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-[1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile
PubChem CID2967378
Molecular FormulaC24H16FN3O2
Molecular Weight397.41 g/mol
Exact Mass397.12
IUPAC Name2-(4-fluorophenyl)-3-[1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile
SMILESN#CC(=Cc1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12)c1ccc(F)cc1
InChIInChI=1S/C24H16FN3O2/c25-21-9-7-18(8-10-21)19(14-26)13-20-16-27(24-4-2-1-3-23(20)24)15-17-5-11-22(12-6-17)28(29)30/h1-13,16H,15H2
InChIKeyMHZMBMVANQWBRE-UHFFFAOYSA-N
XLogP5.80
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.41
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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

(Z)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 1420794
4-[(E)-1-cyano-2-[1-[(4-fluorophenyl)methyl]indol-3-yl]ethenyl]benzoic acid
CID 2235443
3-[[3-[2-cyano-2-(4-nitrophenyl)ethenyl]indol-1-yl]methyl]benzoic acid
CID 2952107
(E)-2-(3-fluorophenyl)-3-[1-[(3-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 126398663
(E)-2-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 126395014
(E)-2-(4-methylphenyl)-3-[1-[(3-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 21375161
3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 3304288
5-[[3-[2-cyano-2-(4-fluorophenyl)ethenyl]indol-1-yl]methyl]furan-2-carboxylic acid
CID 2978456
2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 4206251
(E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide
CID 6117816
1-[(4-nitrophenyl)methyl]indole-3-carbaldehyde
CID 883381
4-[(Z)-2-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]benzoic acid
CID 91936956

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-[1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile?
The IUPAC name of 2-(4-fluorophenyl)-3-[1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile (CID 2967378) is 2-(4-fluorophenyl)-3-[1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile.
What is the SMILES notation for 2-(4-fluorophenyl)-3-[1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile?
The canonical SMILES for 2-(4-fluorophenyl)-3-[1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile is N#CC(=Cc1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-3-[1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile?
The InChIKey is MHZMBMVANQWBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FN3O2/c25-21-9-7-18(8-10-21)19(14-26)13-20-16-27(24-4-2-1-3-23(20)24)15-17-5-11-22(12-6-17)28(29)30/h1-13,16H,15H2.
What are the key properties of 2-(4-fluorophenyl)-3-[1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile?
2-(4-fluorophenyl)-3-[1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile has a molecular weight of 397.41 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-[1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 2967378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).