(E)-3-[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile

C31H31N3O2 — CID 126220818

IUPAC(E)-3-[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCc1cc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C31H31N3O2/c1-20-11-26(15-27(19-32)25-3-7-30(8-4-25)34(35)36)21(2)33(20)29-9-5-28(6-10-29)31-16-22-12-23(17-31)14-24(13-22)18-31/h3-11,15,22-24H,12-14,16-18H2,1-2H3/b27-15-
InChIKeyWKZPQLZQFGWXMO-DICXZTSXSA-N
MW477.61 g/mol
LogP7.53
Rot. Bonds5

About (E)-3-[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile

(E)-3-[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 126220818) has the molecular formula C31H31N3O2 and a molecular weight of 477.61 g/mol. Its IUPAC name is (E)-3-[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile
PubChem CID126220818
Molecular FormulaC31H31N3O2
Molecular Weight477.61 g/mol
Exact Mass477.24
IUPAC Name(E)-3-[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCc1cc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C31H31N3O2/c1-20-11-26(15-27(19-32)25-3-7-30(8-4-25)34(35)36)21(2)33(20)29-9-5-28(6-10-29)31-16-22-12-23(17-31)14-24(13-22)18-31/h3-11,15,22-24H,12-14,16-18H2,1-2H3/b27-15-
InChIKeyWKZPQLZQFGWXMO-DICXZTSXSA-N
XLogP7.53
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-3-[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[3-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126224032
(Z)-3-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-2-phenylprop-2-enenitrile
CID 775550
3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 2951580
2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]prop-2-enamide
CID 2871794
(Z)-2-(4-chlorophenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 2202974
(Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-phenylprop-2-enenitrile
CID 1206021
3-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 3959421
(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile
CID 124523192
4-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-cyanoethenyl]benzoic acid
CID 5111642
4-[(E)-1-cyano-2-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethenyl]benzoate
CID 7372237
(Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374782
4-[3-(2-cyano-2-phenylethenyl)-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 25040517

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile (CID 126220818) is (E)-3-[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile is Cc1cc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of (E)-3-[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile?
The InChIKey is WKZPQLZQFGWXMO-DICXZTSXSA-N. The full InChI is InChI=1S/C31H31N3O2/c1-20-11-26(15-27(19-32)25-3-7-30(8-4-25)34(35)36)21(2)33(20)29-9-5-28(6-10-29)31-16-22-12-23(17-31)14-24(13-22)18-31/h3-11,15,22-24H,12-14,16-18H2,1-2H3/b27-15-.
What are the key properties of (E)-3-[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile?
(E)-3-[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 477.61 g/mol, XLogP of 7.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 126220818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).