(E)-2-(3-nitrophenyl)-3-(1-prop-2-enylindol-3-yl)prop-2-enenitrile

C20H15N3O2 — CID 974336

IUPAC(E)-2-(3-nitrophenyl)-3-(1-prop-2-enylindol-3-yl)prop-2-enenitrile
SMILESC=CCn1cc(/C=C(/C#N)c2cccc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C20H15N3O2/c1-2-10-22-14-17(19-8-3-4-9-20(19)22)11-16(13-21)15-6-5-7-18(12-15)23(24)25/h2-9,11-12,14H,1,10H2/b16-11-
InChIKeyZQBSAJYECVDSOM-WJDWOHSUSA-N
MW329.36 g/mol
LogP4.80
Rot. Bonds5

About (E)-2-(3-nitrophenyl)-3-(1-prop-2-enylindol-3-yl)prop-2-enenitrile

(E)-2-(3-nitrophenyl)-3-(1-prop-2-enylindol-3-yl)prop-2-enenitrile (PubChem CID 974336) has the molecular formula C20H15N3O2 and a molecular weight of 329.36 g/mol. Its IUPAC name is (E)-2-(3-nitrophenyl)-3-(1-prop-2-enylindol-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(3-nitrophenyl)-3-(1-prop-2-enylindol-3-yl)prop-2-enenitrile
PubChem CID974336
Molecular FormulaC20H15N3O2
Molecular Weight329.36 g/mol
Exact Mass329.12
IUPAC Name(E)-2-(3-nitrophenyl)-3-(1-prop-2-enylindol-3-yl)prop-2-enenitrile
SMILESC=CCn1cc(/C=C(/C#N)c2cccc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C20H15N3O2/c1-2-10-22-14-17(19-8-3-4-9-20(19)22)11-16(13-21)15-6-5-7-18(12-15)23(24)25/h2-9,11-12,14H,1,10H2/b16-11-
InChIKeyZQBSAJYECVDSOM-WJDWOHSUSA-N
XLogP4.80
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(3-fluorophenyl)-3-[1-[(3-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 126398663
(E)-2-(4-methylphenyl)-3-[1-[(3-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 21375161
3-[[3-[2-cyano-2-(4-nitrophenyl)ethenyl]indol-1-yl]methyl]benzoic acid
CID 2952107
(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-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 3304288
2-[3-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]indol-1-yl]acetate
CID 2229665
(E)-2-(3-bromophenyl)-3-[1-(cyanomethyl)indol-3-yl]prop-2-enenitrile
CID 126374501
(E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381695
(E)-2-benzoyl-3-(1-prop-2-enylindol-3-yl)prop-2-enenitrile
CID 6296082
3-(3,5-dibromo-4-prop-2-enoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 4000516
(E)-2-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 126395014

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3-nitrophenyl)-3-(1-prop-2-enylindol-3-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(3-nitrophenyl)-3-(1-prop-2-enylindol-3-yl)prop-2-enenitrile (CID 974336) is (E)-2-(3-nitrophenyl)-3-(1-prop-2-enylindol-3-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(3-nitrophenyl)-3-(1-prop-2-enylindol-3-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(3-nitrophenyl)-3-(1-prop-2-enylindol-3-yl)prop-2-enenitrile is C=CCn1cc(/C=C(/C#N)c2cccc([N+](=O)[O-])c2)c2ccccc21.
What is the InChIKey of (E)-2-(3-nitrophenyl)-3-(1-prop-2-enylindol-3-yl)prop-2-enenitrile?
The InChIKey is ZQBSAJYECVDSOM-WJDWOHSUSA-N. The full InChI is InChI=1S/C20H15N3O2/c1-2-10-22-14-17(19-8-3-4-9-20(19)22)11-16(13-21)15-6-5-7-18(12-15)23(24)25/h2-9,11-12,14H,1,10H2/b16-11-.
What are the key properties of (E)-2-(3-nitrophenyl)-3-(1-prop-2-enylindol-3-yl)prop-2-enenitrile?
(E)-2-(3-nitrophenyl)-3-(1-prop-2-enylindol-3-yl)prop-2-enenitrile has a molecular weight of 329.36 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3-nitrophenyl)-3-(1-prop-2-enylindol-3-yl)prop-2-enenitrile is sourced from PubChem (CID 974336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).