(E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile

C25H16BrN3O3 — CID 21381695

IUPAC(E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cn(Cc2ccc(Br)cc2)c2ccccc12)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H16BrN3O3/c26-21-10-8-17(9-11-21)15-28-16-20(23-6-1-2-7-24(23)28)12-19(14-27)25(30)18-4-3-5-22(13-18)29(31)32/h1-13,16H,15H2/b19-12+
InChIKeyZCUFNABYJDRVDB-XDHOZWIPSA-N
MW486.33 g/mol
LogP6.15
Rot. Bonds6

About (E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile

(E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile (PubChem CID 21381695) has the molecular formula C25H16BrN3O3 and a molecular weight of 486.33 g/mol. Its IUPAC name is (E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile
PubChem CID21381695
Molecular FormulaC25H16BrN3O3
Molecular Weight486.33 g/mol
Exact Mass485.04
IUPAC Name(E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cn(Cc2ccc(Br)cc2)c2ccccc12)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H16BrN3O3/c26-21-10-8-17(9-11-21)15-28-16-20(23-6-1-2-7-24(23)28)12-19(14-27)25(30)18-4-3-5-22(13-18)29(31)32/h1-13,16H,15H2/b19-12+
InChIKeyZCUFNABYJDRVDB-XDHOZWIPSA-N
XLogP6.15
TPSA88.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.33
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-benzoyl-3-(1-benzylindol-3-yl)prop-2-enenitrile
CID 21381991
(E)-2-(4-methylphenyl)-3-[1-[(3-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 21375161
(E)-2-(3-fluorophenyl)-3-[1-[(3-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 126398663
3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 3138666
2-(4-fluorophenyl)-3-[1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 2967378
(Z)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 1420794
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
(E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 17276328
1-[(4-bromophenyl)methyl]-5-nitroindole-3-carbonitrile
CID 172808477
2-[[3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]indol-1-yl]methyl]benzonitrile
CID 21381953
(E)-2-benzoyl-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 21381879

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile (CID 21381695) is (E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile is N#C/C(=C\c1cn(Cc2ccc(Br)cc2)c2ccccc12)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile?
The InChIKey is ZCUFNABYJDRVDB-XDHOZWIPSA-N. The full InChI is InChI=1S/C25H16BrN3O3/c26-21-10-8-17(9-11-21)15-28-16-20(23-6-1-2-7-24(23)28)12-19(14-27)25(30)18-4-3-5-22(13-18)29(31)32/h1-13,16H,15H2/b19-12+.
What are the key properties of (E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile?
(E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile has a molecular weight of 486.33 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile is sourced from PubChem (CID 21381695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).