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

C27H28N4O3 — CID 19438830

IUPACmethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1cc2cc(N3CCN(CCCCc4c[nH]c5ccc(C#N)cc45)CC3)ccc2o1
InChIInChI=1S/C27H28N4O3/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/h5-8,14-16,18,29H,2-4,9-13H2,1H3
InChIKeyNAXYPJOGTVVGFR-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.72
Rot. Bonds7

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

methyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate (PubChem CID 19438830) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is methyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate
PubChem CID19438830
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Namemethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1cc2cc(N3CCN(CCCCc4c[nH]c5ccc(C#N)cc45)CC3)ccc2o1
InChIInChI=1S/C27H28N4O3/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/h5-8,14-16,18,29H,2-4,9-13H2,1H3
InChIKeyNAXYPJOGTVVGFR-UHFFFAOYSA-N
XLogP4.72
TPSA85.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate (CID 19438830) is methyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate is COC(=O)c1cc2cc(N3CCN(CCCCc4c[nH]c5ccc(C#N)cc45)CC3)ccc2o1.
What is the InChIKey of methyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate?
The InChIKey is NAXYPJOGTVVGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/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/h5-8,14-16,18,29H,2-4,9-13H2,1H3.
What are the key properties of methyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate?
methyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate has a molecular weight of 456.55 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19438830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).