methyl 5-[4-[(E)-4-(5-cyano-1H-indol-3-yl)but-3-enyl]piperazin-1-yl]-1-benzofuran-2-carboxylate

C27H26N4O3 — CID 71714932

IUPACmethyl 5-[4-[(E)-4-(5-cyano-1H-indol-3-yl)but-3-enyl]piperazin-1-yl]-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1cc2cc(N3CCN(CC/C=C/c4c[nH]c5ccc(C#N)cc45)CC3)ccc2o1
InChIInChI=1S/C27H26N4O3/c1-33-27(32)26-16-21-15-22(6-8-25(21)34-26)31-12-10-30(11-13-31)9-3-2-4-20-18-29-24-7-5-19(17-28)14-23(20)24/h2,4-8,14-16,18,29H,3,9-13H2,1H3/b4-2+
InChIKeyXMYQFCJRJOERRQ-DUXPYHPUSA-N
MW454.53 g/mol
LogP4.80
Rot. Bonds6

About methyl 5-[4-[(E)-4-(5-cyano-1H-indol-3-yl)but-3-enyl]piperazin-1-yl]-1-benzofuran-2-carboxylate

methyl 5-[4-[(E)-4-(5-cyano-1H-indol-3-yl)but-3-enyl]piperazin-1-yl]-1-benzofuran-2-carboxylate (PubChem CID 71714932) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is methyl 5-[4-[(E)-4-(5-cyano-1H-indol-3-yl)but-3-enyl]piperazin-1-yl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[(E)-4-(5-cyano-1H-indol-3-yl)but-3-enyl]piperazin-1-yl]-1-benzofuran-2-carboxylate
PubChem CID71714932
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Namemethyl 5-[4-[(E)-4-(5-cyano-1H-indol-3-yl)but-3-enyl]piperazin-1-yl]-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1cc2cc(N3CCN(CC/C=C/c4c[nH]c5ccc(C#N)cc45)CC3)ccc2o1
InChIInChI=1S/C27H26N4O3/c1-33-27(32)26-16-21-15-22(6-8-25(21)34-26)31-12-10-30(11-13-31)9-3-2-4-20-18-29-24-7-5-19(17-28)14-23(20)24/h2,4-8,14-16,18,29H,3,9-13H2,1H3/b4-2+
InChIKeyXMYQFCJRJOERRQ-DUXPYHPUSA-N
XLogP4.80
TPSA85.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[(E)-4-(5-cyano-1H-indol-3-yl)but-3-enyl]piperazin-1-yl]-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 5-[4-[(E)-4-(5-cyano-1H-indol-3-yl)but-3-enyl]piperazin-1-yl]-1-benzofuran-2-carboxylate (CID 71714932) is methyl 5-[4-[(E)-4-(5-cyano-1H-indol-3-yl)but-3-enyl]piperazin-1-yl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 5-[4-[(E)-4-(5-cyano-1H-indol-3-yl)but-3-enyl]piperazin-1-yl]-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 5-[4-[(E)-4-(5-cyano-1H-indol-3-yl)but-3-enyl]piperazin-1-yl]-1-benzofuran-2-carboxylate is COC(=O)c1cc2cc(N3CCN(CC/C=C/c4c[nH]c5ccc(C#N)cc45)CC3)ccc2o1.
What is the InChIKey of methyl 5-[4-[(E)-4-(5-cyano-1H-indol-3-yl)but-3-enyl]piperazin-1-yl]-1-benzofuran-2-carboxylate?
The InChIKey is XMYQFCJRJOERRQ-DUXPYHPUSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-33-27(32)26-16-21-15-22(6-8-25(21)34-26)31-12-10-30(11-13-31)9-3-2-4-20-18-29-24-7-5-19(17-28)14-23(20)24/h2,4-8,14-16,18,29H,3,9-13H2,1H3/b4-2+.
What are the key properties of methyl 5-[4-[(E)-4-(5-cyano-1H-indol-3-yl)but-3-enyl]piperazin-1-yl]-1-benzofuran-2-carboxylate?
methyl 5-[4-[(E)-4-(5-cyano-1H-indol-3-yl)but-3-enyl]piperazin-1-yl]-1-benzofuran-2-carboxylate has a molecular weight of 454.53 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[(E)-4-(5-cyano-1H-indol-3-yl)but-3-enyl]piperazin-1-yl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 71714932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).