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

C24H16FN3O2 — CID 1420794

IUPAC(Z)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cn(Cc2ccc(F)cc2)c2ccccc12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H16FN3O2/c25-21-9-5-17(6-10-21)15-27-16-20(23-3-1-2-4-24(23)27)13-19(14-26)18-7-11-22(12-8-18)28(29)30/h1-13,16H,15H2/b19-13+
InChIKeyVCIDRVPCXQHSLR-CPNJWEJPSA-N
MW397.41 g/mol
LogP5.80
Rot. Bonds5

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

(Z)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 1420794) has the molecular formula C24H16FN3O2 and a molecular weight of 397.41 g/mol. Its IUPAC name is (Z)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile
PubChem CID1420794
Molecular FormulaC24H16FN3O2
Molecular Weight397.41 g/mol
Exact Mass397.12
IUPAC Name(Z)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cn(Cc2ccc(F)cc2)c2ccccc12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H16FN3O2/c25-21-9-5-17(6-10-21)15-27-16-20(23-3-1-2-4-24(23)27)13-19(14-26)18-7-11-22(12-8-18)28(29)30/h1-13,16H,15H2/b19-13+
InChIKeyVCIDRVPCXQHSLR-CPNJWEJPSA-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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile (CID 1420794) is (Z)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile is N#C/C(=C\c1cn(Cc2ccc(F)cc2)c2ccccc12)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (Z)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile?
The InChIKey is VCIDRVPCXQHSLR-CPNJWEJPSA-N. The full InChI is InChI=1S/C24H16FN3O2/c25-21-9-5-17(6-10-21)15-27-16-20(23-3-1-2-4-24(23)27)13-19(14-26)18-7-11-22(12-8-18)28(29)30/h1-13,16H,15H2/b19-13+.
What are the key properties of (Z)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile?
(Z)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-(4-nitrophenyl)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 (Z)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 1420794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).