tert-butyl (E)-3-(6-cyano-1H-indol-3-yl)prop-2-enoate

C16H16N2O2 — CID 67025246

IUPACtert-butyl (E)-3-(6-cyano-1H-indol-3-yl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1c[nH]c2cc(C#N)ccc12
InChIInChI=1S/C16H16N2O2/c1-16(2,3)20-15(19)7-5-12-10-18-14-8-11(9-17)4-6-13(12)14/h4-8,10,18H,1-3H3/b7-5+
InChIKeyCYIYWMVBMJWJNQ-FNORWQNLSA-N
MW268.32 g/mol
LogP3.39
Rot. Bonds2

About tert-butyl (E)-3-(6-cyano-1H-indol-3-yl)prop-2-enoate

tert-butyl (E)-3-(6-cyano-1H-indol-3-yl)prop-2-enoate (PubChem CID 67025246) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is tert-butyl (E)-3-(6-cyano-1H-indol-3-yl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(6-cyano-1H-indol-3-yl)prop-2-enoate
PubChem CID67025246
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Nametert-butyl (E)-3-(6-cyano-1H-indol-3-yl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1c[nH]c2cc(C#N)ccc12
InChIInChI=1S/C16H16N2O2/c1-16(2,3)20-15(19)7-5-12-10-18-14-8-11(9-17)4-6-13(12)14/h4-8,10,18H,1-3H3/b7-5+
InChIKeyCYIYWMVBMJWJNQ-FNORWQNLSA-N
XLogP3.39
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(6-cyano-1H-indol-3-yl)prop-2-enoic acid
CID 69013043
tert-butyl 3-(4-cyanophenyl)prop-2-enoate
CID 66690910
3-[(E)-4-chloro-3-oxobut-1-enyl]-1H-indole-5-carbonitrile
CID 107919750
tert-butyl (E)-3-(2-cyano-5-fluorophenyl)prop-2-enoate
CID 122389984
tert-butyl (E)-3-(4-cyano-2,6-dimethylphenyl)prop-2-enoate
CID 58390815
3-methanimidoyl-1H-indole-6-carbonitrile
CID 144683042
tert-butyl (E)-3-(3-cyanonaphthalen-2-yl)prop-2-enoate
CID 122389983
(Z)-3-(6-methyl-1H-indol-3-yl)prop-2-enamide
CID 170876576
3-nitroso-1H-indole-6-carbonitrile
CID 118241553
ethyl (E)-3-(6-cyano-5-fluoro-1H-indol-3-yl)prop-2-enoate
CID 67094393
methyl 3-(4-cyano-2-methylphenyl)prop-2-enoate
CID 71376177
methyl (E)-3-(5-cyano-2-methylphenyl)prop-2-enoate
CID 118276916

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-(6-cyano-1H-indol-3-yl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(6-cyano-1H-indol-3-yl)prop-2-enoate (CID 67025246) is tert-butyl (E)-3-(6-cyano-1H-indol-3-yl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(6-cyano-1H-indol-3-yl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(6-cyano-1H-indol-3-yl)prop-2-enoate is CC(C)(C)OC(=O)/C=C/c1c[nH]c2cc(C#N)ccc12.
What is the InChIKey of tert-butyl (E)-3-(6-cyano-1H-indol-3-yl)prop-2-enoate?
The InChIKey is CYIYWMVBMJWJNQ-FNORWQNLSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-16(2,3)20-15(19)7-5-12-10-18-14-8-11(9-17)4-6-13(12)14/h4-8,10,18H,1-3H3/b7-5+.
What are the key properties of tert-butyl (E)-3-(6-cyano-1H-indol-3-yl)prop-2-enoate?
tert-butyl (E)-3-(6-cyano-1H-indol-3-yl)prop-2-enoate has a molecular weight of 268.32 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(6-cyano-1H-indol-3-yl)prop-2-enoate is sourced from PubChem (CID 67025246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).