tert-butyl 5-cyano-3-(4-piperazin-1-ylbut-1-enyl)indole-1-carboxylate

C22H28N4O2 — CID 123842257

IUPACtert-butyl 5-cyano-3-(4-piperazin-1-ylbut-1-enyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C=CCCN2CCNCC2)c2cc(C#N)ccc21
InChIInChI=1S/C22H28N4O2/c1-22(2,3)28-21(27)26-16-18(19-14-17(15-23)7-8-20(19)26)6-4-5-11-25-12-9-24-10-13-25/h4,6-8,14,16,24H,5,9-13H2,1-3H3
InChIKeySMWJKRBYMLOTMH-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.60
Rot. Bonds4

About tert-butyl 5-cyano-3-(4-piperazin-1-ylbut-1-enyl)indole-1-carboxylate

tert-butyl 5-cyano-3-(4-piperazin-1-ylbut-1-enyl)indole-1-carboxylate (PubChem CID 123842257) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is tert-butyl 5-cyano-3-(4-piperazin-1-ylbut-1-enyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-cyano-3-(4-piperazin-1-ylbut-1-enyl)indole-1-carboxylate
PubChem CID123842257
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Nametert-butyl 5-cyano-3-(4-piperazin-1-ylbut-1-enyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C=CCCN2CCNCC2)c2cc(C#N)ccc21
InChIInChI=1S/C22H28N4O2/c1-22(2,3)28-21(27)26-16-18(19-14-17(15-23)7-8-20(19)26)6-4-5-11-25-12-9-24-10-13-25/h4,6-8,14,16,24H,5,9-13H2,1-3H3
InChIKeySMWJKRBYMLOTMH-UHFFFAOYSA-N
XLogP3.60
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 123689498
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tert-butyl 3-chloro-6-cyanoindole-1-carboxylate
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tert-butyl 5-bromo-3-[1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indole-1-carboxylate
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3-[(E)-but-1-enyl]-1-methylindole-5-carbonitrile
CID 46211681
tert-butyl 3-cyano-5-(2-oxopropyl)indole-1-carboxylate
CID 18617754
tert-butyl 3-benzoyl-5-cyano-2-methylindole-1-carboxylate
CID 163211806
tert-butyl 5-cyanoisoindole-2-carboxylate
CID 66726851
5-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid
CID 53403123
1-[(E)-4-(2-methoxy-4,5-dimethylphenyl)but-3-enyl]piperazine
CID 95477417
tert-butyl 4-(4-phenylbut-3-enyl)piperazine-1-carboxylate
CID 77144706
tert-butyl 3-formylindole-1-carboxylate
CID 2764519

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-cyano-3-(4-piperazin-1-ylbut-1-enyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 5-cyano-3-(4-piperazin-1-ylbut-1-enyl)indole-1-carboxylate (CID 123842257) is tert-butyl 5-cyano-3-(4-piperazin-1-ylbut-1-enyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-cyano-3-(4-piperazin-1-ylbut-1-enyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-cyano-3-(4-piperazin-1-ylbut-1-enyl)indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(C=CCCN2CCNCC2)c2cc(C#N)ccc21.
What is the InChIKey of tert-butyl 5-cyano-3-(4-piperazin-1-ylbut-1-enyl)indole-1-carboxylate?
The InChIKey is SMWJKRBYMLOTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-22(2,3)28-21(27)26-16-18(19-14-17(15-23)7-8-20(19)26)6-4-5-11-25-12-9-24-10-13-25/h4,6-8,14,16,24H,5,9-13H2,1-3H3.
What are the key properties of tert-butyl 5-cyano-3-(4-piperazin-1-ylbut-1-enyl)indole-1-carboxylate?
tert-butyl 5-cyano-3-(4-piperazin-1-ylbut-1-enyl)indole-1-carboxylate has a molecular weight of 380.49 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-cyano-3-(4-piperazin-1-ylbut-1-enyl)indole-1-carboxylate is sourced from PubChem (CID 123842257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).