tert-butyl 3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-4-[2-(2-methyl-1H-indol-3-yl)ethyl]piperazine-1-carboxylate

C30H37N3O4 — CID 67158628

IUPACtert-butyl 3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-4-[2-(2-methyl-1H-indol-3-yl)ethyl]piperazine-1-carboxylate
SMILESCOC(=O)/C=C/c1ccc(C2CN(C(=O)OC(C)(C)C)CCN2CCc2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C30H37N3O4/c1-21-24(25-8-6-7-9-26(25)31-21)16-17-32-18-19-33(29(35)37-30(2,3)4)20-27(32)23-13-10-22(11-14-23)12-15-28(34)36-5/h6-15,27,31H,16-20H2,1-5H3/b15-12+
InChIKeyPKYJNNBEZKLESH-NTCAYCPXSA-N
MW503.64 g/mol
LogP5.50
Rot. Bonds6

About tert-butyl 3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-4-[2-(2-methyl-1H-indol-3-yl)ethyl]piperazine-1-carboxylate

tert-butyl 3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-4-[2-(2-methyl-1H-indol-3-yl)ethyl]piperazine-1-carboxylate (PubChem CID 67158628) has the molecular formula C30H37N3O4 and a molecular weight of 503.64 g/mol. Its IUPAC name is tert-butyl 3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-4-[2-(2-methyl-1H-indol-3-yl)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-4-[2-(2-methyl-1H-indol-3-yl)ethyl]piperazine-1-carboxylate
PubChem CID67158628
Molecular FormulaC30H37N3O4
Molecular Weight503.64 g/mol
Exact Mass503.28
IUPAC Nametert-butyl 3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-4-[2-(2-methyl-1H-indol-3-yl)ethyl]piperazine-1-carboxylate
SMILESCOC(=O)/C=C/c1ccc(C2CN(C(=O)OC(C)(C)C)CCN2CCc2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C30H37N3O4/c1-21-24(25-8-6-7-9-26(25)31-21)16-17-32-18-19-33(29(35)37-30(2,3)4)20-27(32)23-13-10-22(11-14-23)12-15-28(34)36-5/h6-15,27,31H,16-20H2,1-5H3/b15-12+
InChIKeyPKYJNNBEZKLESH-NTCAYCPXSA-N
XLogP5.50
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.64
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-4-[2-(2-methyl-1H-indol-3-yl)ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-4-[2-(2-methyl-1H-indol-3-yl)ethyl]piperazine-1-carboxylate (CID 67158628) is tert-butyl 3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-4-[2-(2-methyl-1H-indol-3-yl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-4-[2-(2-methyl-1H-indol-3-yl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-4-[2-(2-methyl-1H-indol-3-yl)ethyl]piperazine-1-carboxylate is COC(=O)/C=C/c1ccc(C2CN(C(=O)OC(C)(C)C)CCN2CCc2c(C)[nH]c3ccccc23)cc1.
What is the InChIKey of tert-butyl 3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-4-[2-(2-methyl-1H-indol-3-yl)ethyl]piperazine-1-carboxylate?
The InChIKey is PKYJNNBEZKLESH-NTCAYCPXSA-N. The full InChI is InChI=1S/C30H37N3O4/c1-21-24(25-8-6-7-9-26(25)31-21)16-17-32-18-19-33(29(35)37-30(2,3)4)20-27(32)23-13-10-22(11-14-23)12-15-28(34)36-5/h6-15,27,31H,16-20H2,1-5H3/b15-12+.
What are the key properties of tert-butyl 3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-4-[2-(2-methyl-1H-indol-3-yl)ethyl]piperazine-1-carboxylate?
tert-butyl 3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-4-[2-(2-methyl-1H-indol-3-yl)ethyl]piperazine-1-carboxylate has a molecular weight of 503.64 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-4-[2-(2-methyl-1H-indol-3-yl)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 67158628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).