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

C24H16FN3O2 — CID 126398663

IUPAC(E)-2-(3-fluorophenyl)-3-[1-[(3-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile
SMILESN#C/C(=C/c1cn(Cc2cccc([N+](=O)[O-])c2)c2ccccc12)c1cccc(F)c1
InChIInChI=1S/C24H16FN3O2/c25-21-7-4-6-18(13-21)19(14-26)12-20-16-27(24-10-2-1-9-23(20)24)15-17-5-3-8-22(11-17)28(29)30/h1-13,16H,15H2/b19-12-
InChIKeyVXKKEMOAXRCZLD-UNOMPAQXSA-N
MW397.41 g/mol
LogP5.80
Rot. Bonds5

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

(E)-2-(3-fluorophenyl)-3-[1-[(3-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile (PubChem CID 126398663) has the molecular formula C24H16FN3O2 and a molecular weight of 397.41 g/mol. Its IUPAC name is (E)-2-(3-fluorophenyl)-3-[1-[(3-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(3-fluorophenyl)-3-[1-[(3-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile
PubChem CID126398663
Molecular FormulaC24H16FN3O2
Molecular Weight397.41 g/mol
Exact Mass397.12
IUPAC Name(E)-2-(3-fluorophenyl)-3-[1-[(3-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile
SMILESN#C/C(=C/c1cn(Cc2cccc([N+](=O)[O-])c2)c2ccccc12)c1cccc(F)c1
InChIInChI=1S/C24H16FN3O2/c25-21-7-4-6-18(13-21)19(14-26)12-20-16-27(24-10-2-1-9-23(20)24)15-17-5-3-8-22(11-17)28(29)30/h1-13,16H,15H2/b19-12-
InChIKeyVXKKEMOAXRCZLD-UNOMPAQXSA-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

(E)-2-(4-methylphenyl)-3-[1-[(3-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 21375161
(E)-2-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 126395014
(Z)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 1420794
2-(4-fluorophenyl)-3-[1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 2967378
3-[[3-[2-cyano-2-(4-nitrophenyl)ethenyl]indol-1-yl]methyl]benzoic acid
CID 2952107
(E)-2-(3-nitrophenyl)-3-(1-prop-2-enylindol-3-yl)prop-2-enenitrile
CID 974336
2-[3-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]indol-1-yl]acetate
CID 2229665
(E)-2-(3-fluorophenyl)-3-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile
CID 126393626
(E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381695
3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 3304288
4-[(E)-1-cyano-2-[1-[(4-fluorophenyl)methyl]indol-3-yl]ethenyl]benzoic acid
CID 2235443
(E)-2-(4-chlorophenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 126005354

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3-fluorophenyl)-3-[1-[(3-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(3-fluorophenyl)-3-[1-[(3-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile (CID 126398663) is (E)-2-(3-fluorophenyl)-3-[1-[(3-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(3-fluorophenyl)-3-[1-[(3-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(3-fluorophenyl)-3-[1-[(3-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile is N#C/C(=C/c1cn(Cc2cccc([N+](=O)[O-])c2)c2ccccc12)c1cccc(F)c1.
What is the InChIKey of (E)-2-(3-fluorophenyl)-3-[1-[(3-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile?
The InChIKey is VXKKEMOAXRCZLD-UNOMPAQXSA-N. The full InChI is InChI=1S/C24H16FN3O2/c25-21-7-4-6-18(13-21)19(14-26)12-20-16-27(24-10-2-1-9-23(20)24)15-17-5-3-8-22(11-17)28(29)30/h1-13,16H,15H2/b19-12-.
What are the key properties of (E)-2-(3-fluorophenyl)-3-[1-[(3-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile?
(E)-2-(3-fluorophenyl)-3-[1-[(3-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 (E)-2-(3-fluorophenyl)-3-[1-[(3-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 126398663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).