(E)-2-(3-bromophenyl)-3-[1-(cyanomethyl)indol-3-yl]prop-2-enenitrile

C19H12BrN3 — CID 126374501

IUPAC(E)-2-(3-bromophenyl)-3-[1-(cyanomethyl)indol-3-yl]prop-2-enenitrile
SMILESN#CCn1cc(/C=C(/C#N)c2cccc(Br)c2)c2ccccc21
InChIInChI=1S/C19H12BrN3/c20-17-5-3-4-14(11-17)15(12-22)10-16-13-23(9-8-21)19-7-2-1-6-18(16)19/h1-7,10-11,13H,9H2/b15-10-
InChIKeyGPBCDUGQGLZFEN-GDNBJRDFSA-N
MW362.23 g/mol
LogP4.99
Rot. Bonds3

About (E)-2-(3-bromophenyl)-3-[1-(cyanomethyl)indol-3-yl]prop-2-enenitrile

(E)-2-(3-bromophenyl)-3-[1-(cyanomethyl)indol-3-yl]prop-2-enenitrile (PubChem CID 126374501) has the molecular formula C19H12BrN3 and a molecular weight of 362.23 g/mol. Its IUPAC name is (E)-2-(3-bromophenyl)-3-[1-(cyanomethyl)indol-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(3-bromophenyl)-3-[1-(cyanomethyl)indol-3-yl]prop-2-enenitrile
PubChem CID126374501
Molecular FormulaC19H12BrN3
Molecular Weight362.23 g/mol
Exact Mass361.02
IUPAC Name(E)-2-(3-bromophenyl)-3-[1-(cyanomethyl)indol-3-yl]prop-2-enenitrile
SMILESN#CCn1cc(/C=C(/C#N)c2cccc(Br)c2)c2ccccc21
InChIInChI=1S/C19H12BrN3/c20-17-5-3-4-14(11-17)15(12-22)10-16-13-23(9-8-21)19-7-2-1-6-18(16)19/h1-7,10-11,13H,9H2/b15-10-
InChIKeyGPBCDUGQGLZFEN-GDNBJRDFSA-N
XLogP4.99
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[[3-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126396938
(E)-2-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 126395014
(E)-2-(3-nitrophenyl)-3-(1-prop-2-enylindol-3-yl)prop-2-enenitrile
CID 974336
(E)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]-2-phenylprop-2-enenitrile
CID 126364856
2-[3-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]indol-1-yl]acetate
CID 2229665
N-(3-bromophenyl)-2-cyano-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide
CID 2883347
3-(1-methylindol-3-yl)-2-(3-methylphenyl)prop-2-enenitrile
CID 2991587
(E)-2-(4-chlorophenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 126005354
(E)-3-[1-[(2R)-butan-2-yl]indol-3-yl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396686
(E)-2-(3-fluorophenyl)-3-[1-[(3-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 126398663
2-[[1-(2-cyanoethyl)indol-3-yl]methylidene]propanedinitrile
CID 30234194
(E)-2-(4-chlorophenyl)-3-[1-[(2-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 126370897

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3-bromophenyl)-3-[1-(cyanomethyl)indol-3-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(3-bromophenyl)-3-[1-(cyanomethyl)indol-3-yl]prop-2-enenitrile (CID 126374501) is (E)-2-(3-bromophenyl)-3-[1-(cyanomethyl)indol-3-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(3-bromophenyl)-3-[1-(cyanomethyl)indol-3-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(3-bromophenyl)-3-[1-(cyanomethyl)indol-3-yl]prop-2-enenitrile is N#CCn1cc(/C=C(/C#N)c2cccc(Br)c2)c2ccccc21.
What is the InChIKey of (E)-2-(3-bromophenyl)-3-[1-(cyanomethyl)indol-3-yl]prop-2-enenitrile?
The InChIKey is GPBCDUGQGLZFEN-GDNBJRDFSA-N. The full InChI is InChI=1S/C19H12BrN3/c20-17-5-3-4-14(11-17)15(12-22)10-16-13-23(9-8-21)19-7-2-1-6-18(16)19/h1-7,10-11,13H,9H2/b15-10-.
What are the key properties of (E)-2-(3-bromophenyl)-3-[1-(cyanomethyl)indol-3-yl]prop-2-enenitrile?
(E)-2-(3-bromophenyl)-3-[1-(cyanomethyl)indol-3-yl]prop-2-enenitrile has a molecular weight of 362.23 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3-bromophenyl)-3-[1-(cyanomethyl)indol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 126374501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).