3,3-dibromo-1-[(4-methoxyphenyl)methyl]-2-oxoindole-4-carbonitrile

C17H12Br2N2O2 — CID 68736816

IUPAC3,3-dibromo-1-[(4-methoxyphenyl)methyl]-2-oxoindole-4-carbonitrile
SMILESCOc1ccc(CN2C(=O)C(Br)(Br)c3c(C#N)cccc32)cc1
InChIInChI=1S/C17H12Br2N2O2/c1-23-13-7-5-11(6-8-13)10-21-14-4-2-3-12(9-20)15(14)17(18,19)16(21)22/h2-8H,10H2,1H3
InChIKeyDFQPWZNGGIRFBG-UHFFFAOYSA-N
MW436.10 g/mol
LogP4.06
Rot. Bonds3

About 3,3-dibromo-1-[(4-methoxyphenyl)methyl]-2-oxoindole-4-carbonitrile

3,3-dibromo-1-[(4-methoxyphenyl)methyl]-2-oxoindole-4-carbonitrile (PubChem CID 68736816) has the molecular formula C17H12Br2N2O2 and a molecular weight of 436.10 g/mol. Its IUPAC name is 3,3-dibromo-1-[(4-methoxyphenyl)methyl]-2-oxoindole-4-carbonitrile.

Molecular Properties

Compound Name3,3-dibromo-1-[(4-methoxyphenyl)methyl]-2-oxoindole-4-carbonitrile
PubChem CID68736816
Molecular FormulaC17H12Br2N2O2
Molecular Weight436.10 g/mol
Exact Mass433.93
IUPAC Name3,3-dibromo-1-[(4-methoxyphenyl)methyl]-2-oxoindole-4-carbonitrile
SMILESCOc1ccc(CN2C(=O)C(Br)(Br)c3c(C#N)cccc32)cc1
InChIInChI=1S/C17H12Br2N2O2/c1-23-13-7-5-11(6-8-13)10-21-14-4-2-3-12(9-20)15(14)17(18,19)16(21)22/h2-8H,10H2,1H3
InChIKeyDFQPWZNGGIRFBG-UHFFFAOYSA-N
XLogP4.06
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.10
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R)-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclopropane-2,3'-indole]-1-carbonitrile
CID 102289299
3,4-dibromo-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 10761993
4-[[4,4-bis(4-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 2121699
(3R)-3-chloro-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylindol-2-one
CID 97033010
(3S)-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-[(4-nitrophenyl)methyl]indol-2-one
CID 42588490
(3R)-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-[(4-nitrophenyl)methyl]indol-2-one
CID 42588493
(3R)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylindol-2-one
CID 24862080
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 17456022
tert-butyl 4'-chloro-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate
CID 118155319
2-[(4-methoxyphenyl)methoxy]-3-methylbenzonitrile
CID 107107472
4-[(4-methoxyphenyl)methyl]-1,4-benzoxazin-3-one
CID 1431724
(3R)-1-benzyl-3-(N-hydroxyanilino)-3-[(4-methoxyphenyl)methyl]indol-2-one
CID 56934766

Frequently Asked Questions

What is the IUPAC name of 3,3-dibromo-1-[(4-methoxyphenyl)methyl]-2-oxoindole-4-carbonitrile?
The IUPAC name of 3,3-dibromo-1-[(4-methoxyphenyl)methyl]-2-oxoindole-4-carbonitrile (CID 68736816) is 3,3-dibromo-1-[(4-methoxyphenyl)methyl]-2-oxoindole-4-carbonitrile.
What is the SMILES notation for 3,3-dibromo-1-[(4-methoxyphenyl)methyl]-2-oxoindole-4-carbonitrile?
The canonical SMILES for 3,3-dibromo-1-[(4-methoxyphenyl)methyl]-2-oxoindole-4-carbonitrile is COc1ccc(CN2C(=O)C(Br)(Br)c3c(C#N)cccc32)cc1.
What is the InChIKey of 3,3-dibromo-1-[(4-methoxyphenyl)methyl]-2-oxoindole-4-carbonitrile?
The InChIKey is DFQPWZNGGIRFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Br2N2O2/c1-23-13-7-5-11(6-8-13)10-21-14-4-2-3-12(9-20)15(14)17(18,19)16(21)22/h2-8H,10H2,1H3.
What are the key properties of 3,3-dibromo-1-[(4-methoxyphenyl)methyl]-2-oxoindole-4-carbonitrile?
3,3-dibromo-1-[(4-methoxyphenyl)methyl]-2-oxoindole-4-carbonitrile has a molecular weight of 436.10 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibromo-1-[(4-methoxyphenyl)methyl]-2-oxoindole-4-carbonitrile is sourced from PubChem (CID 68736816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).