tert-butyl 4-[4-(1-benzyl-5-cyanoindol-3-yl)but-3-enyl]piperazine-1-carboxylate

C29H34N4O2 — CID 123689498

IUPACtert-butyl 4-[4-(1-benzyl-5-cyanoindol-3-yl)but-3-enyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCC=Cc2cn(Cc3ccccc3)c3ccc(C#N)cc23)CC1
InChIInChI=1S/C29H34N4O2/c1-29(2,3)35-28(34)32-17-15-31(16-18-32)14-8-7-11-25-22-33(21-23-9-5-4-6-10-23)27-13-12-24(20-30)19-26(25)27/h4-7,9-13,19,22H,8,14-18,21H2,1-3H3
InChIKeyKSHMKEPZESMTML-UHFFFAOYSA-N
MW470.62 g/mol
LogP5.52
Rot. Bonds6

About tert-butyl 4-[4-(1-benzyl-5-cyanoindol-3-yl)but-3-enyl]piperazine-1-carboxylate

tert-butyl 4-[4-(1-benzyl-5-cyanoindol-3-yl)but-3-enyl]piperazine-1-carboxylate (PubChem CID 123689498) has the molecular formula C29H34N4O2 and a molecular weight of 470.62 g/mol. Its IUPAC name is tert-butyl 4-[4-(1-benzyl-5-cyanoindol-3-yl)but-3-enyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(1-benzyl-5-cyanoindol-3-yl)but-3-enyl]piperazine-1-carboxylate
PubChem CID123689498
Molecular FormulaC29H34N4O2
Molecular Weight470.62 g/mol
Exact Mass470.27
IUPAC Nametert-butyl 4-[4-(1-benzyl-5-cyanoindol-3-yl)but-3-enyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCC=Cc2cn(Cc3ccccc3)c3ccc(C#N)cc23)CC1
InChIInChI=1S/C29H34N4O2/c1-29(2,3)35-28(34)32-17-15-31(16-18-32)14-8-7-11-25-22-33(21-23-9-5-4-6-10-23)27-13-12-24(20-30)19-26(25)27/h4-7,9-13,19,22H,8,14-18,21H2,1-3H3
InChIKeyKSHMKEPZESMTML-UHFFFAOYSA-N
XLogP5.52
TPSA61.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.62
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[4-(1-benzyl-5-cyanoindol-3-yl)but-3-enyl]piperazine-1-carboxylate with MolForge

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Related Compounds

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CID 77144706
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
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CID 157103833
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CID 59373082
tert-butyl 4-[(E)-4-(3-cyanophenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate
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tert-butyl 3-benzoyl-5-cyano-2-methylindole-1-carboxylate
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tert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate
CID 135121903
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CID 170905720

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(1-benzyl-5-cyanoindol-3-yl)but-3-enyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(1-benzyl-5-cyanoindol-3-yl)but-3-enyl]piperazine-1-carboxylate (CID 123689498) is tert-butyl 4-[4-(1-benzyl-5-cyanoindol-3-yl)but-3-enyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(1-benzyl-5-cyanoindol-3-yl)but-3-enyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(1-benzyl-5-cyanoindol-3-yl)but-3-enyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCC=Cc2cn(Cc3ccccc3)c3ccc(C#N)cc23)CC1.
What is the InChIKey of tert-butyl 4-[4-(1-benzyl-5-cyanoindol-3-yl)but-3-enyl]piperazine-1-carboxylate?
The InChIKey is KSHMKEPZESMTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O2/c1-29(2,3)35-28(34)32-17-15-31(16-18-32)14-8-7-11-25-22-33(21-23-9-5-4-6-10-23)27-13-12-24(20-30)19-26(25)27/h4-7,9-13,19,22H,8,14-18,21H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(1-benzyl-5-cyanoindol-3-yl)but-3-enyl]piperazine-1-carboxylate?
tert-butyl 4-[4-(1-benzyl-5-cyanoindol-3-yl)but-3-enyl]piperazine-1-carboxylate has a molecular weight of 470.62 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(1-benzyl-5-cyanoindol-3-yl)but-3-enyl]piperazine-1-carboxylate is sourced from PubChem (CID 123689498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).