tert-butyl 5-bromo-3-[1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indole-1-carboxylate

C24H20BrN3O3 — CID 123505341

IUPACtert-butyl 5-bromo-3-[1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indole-1-carboxylate
SMILESCOc1ccc(C#N)cc1C=C(C#N)c1cn(C(=O)OC(C)(C)C)c2ccc(Br)cc12
InChIInChI=1S/C24H20BrN3O3/c1-24(2,3)31-23(29)28-14-20(19-11-18(25)6-7-21(19)28)17(13-27)10-16-9-15(12-26)5-8-22(16)30-4/h5-11,14H,1-4H3
InChIKeyGKRMVUCIGOLAAJ-UHFFFAOYSA-N
MW478.35 g/mol
LogP6.13
Rot. Bonds3

About tert-butyl 5-bromo-3-[1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indole-1-carboxylate

tert-butyl 5-bromo-3-[1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indole-1-carboxylate (PubChem CID 123505341) has the molecular formula C24H20BrN3O3 and a molecular weight of 478.35 g/mol. Its IUPAC name is tert-butyl 5-bromo-3-[1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-3-[1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indole-1-carboxylate
PubChem CID123505341
Molecular FormulaC24H20BrN3O3
Molecular Weight478.35 g/mol
Exact Mass477.07
IUPAC Nametert-butyl 5-bromo-3-[1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indole-1-carboxylate
SMILESCOc1ccc(C#N)cc1C=C(C#N)c1cn(C(=O)OC(C)(C)C)c2ccc(Br)cc12
InChIInChI=1S/C24H20BrN3O3/c1-24(2,3)31-23(29)28-14-20(19-11-18(25)6-7-21(19)28)17(13-27)10-16-9-15(12-26)5-8-22(16)30-4/h5-11,14H,1-4H3
InChIKeyGKRMVUCIGOLAAJ-UHFFFAOYSA-N
XLogP6.13
TPSA88.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.35
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 5-bromo-3-[1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indole-1-carboxylate with MolForge

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Related Compounds

3-[2-[5-bromo-1-(2,2-dimethylpropanoyl)indol-3-yl]-2-cyanoethenyl]-4-methoxybenzonitrile
CID 123697082
3-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indole-1-carbonyl]oxypropyl-hydroxy-oxophosphanium
CID 170700857
(2R)-2-amino-2-benzyl-4-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indol-1-yl]-4-oxobutanoic acid;tert-butyl (2R)-5-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 90204686
[[2-[5-bromo-3-[(Z)-2-(5-cyano-2-methoxyphenyl)-1-isocyanoethenyl]indol-1-yl]-2-oxoethoxy]-hydroxyphosphoryl] hydrogen phosphate
CID 123295437
tert-butyl 5-cyano-3-ethylindole-1-carboxylate
CID 123592216
tert-butyl 3-chloro-6-cyanoindole-1-carboxylate
CID 119081590
tert-butyl 3-(2-aminoethyl)-5-bromoindole-1-carboxylate
CID 138109219
tert-butyl 5-cyano-3-(4-piperazin-1-ylbut-1-enyl)indole-1-carboxylate
CID 123842257
tert-butyl 3-(2-cyanopropan-2-yl)-5-methoxyindole-1-carboxylate
CID 71464018
tert-butyl 5-bromo-3-(1,2-diaminoethyl)indole-1-carboxylate
CID 134851711
5-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid
CID 53403123
tert-butyl 5-bromo-3-cyanoindazole-1-carboxylate
CID 163203492

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-3-[1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 5-bromo-3-[1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indole-1-carboxylate (CID 123505341) is tert-butyl 5-bromo-3-[1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-3-[1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-3-[1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indole-1-carboxylate is COc1ccc(C#N)cc1C=C(C#N)c1cn(C(=O)OC(C)(C)C)c2ccc(Br)cc12.
What is the InChIKey of tert-butyl 5-bromo-3-[1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indole-1-carboxylate?
The InChIKey is GKRMVUCIGOLAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3O3/c1-24(2,3)31-23(29)28-14-20(19-11-18(25)6-7-21(19)28)17(13-27)10-16-9-15(12-26)5-8-22(16)30-4/h5-11,14H,1-4H3.
What are the key properties of tert-butyl 5-bromo-3-[1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indole-1-carboxylate?
tert-butyl 5-bromo-3-[1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indole-1-carboxylate has a molecular weight of 478.35 g/mol, XLogP of 6.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-3-[1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indole-1-carboxylate is sourced from PubChem (CID 123505341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).