ethyl 5-[[2-[4-(5-cyano-1H-indol-3-yl)butyl-methylamino]acetyl]amino]-1-benzofuran-2-carboxylate;ethyl 5-[[(2S)-2-[3-(5-cyano-1H-indol-3-yl)propylamino]propanoyl]amino]-1-benzofuran-2-carboxylate

C53H54N8O8 — CID 159539072

IUPACethyl 5-[[2-[4-(5-cyano-1H-indol-3-yl)butyl-methylamino]acetyl]amino]-1-benzofuran-2-carboxylate;ethyl 5-[[(2S)-2-[3-(5-cyano-1H-indol-3-yl)propylamino]propanoyl]amino]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)CN(C)CCCCc3c[nH]c4ccc(C#N)cc34)ccc2o1.CCOC(=O)c1cc2cc(NC(=O)[C@H](C)NCCCc3c[nH]c4ccc(C#N)cc34)ccc2o1
InChIInChI=1S/C27H28N4O4.C26H26N4O4/c1-3-34-27(33)25-14-20-13-21(8-10-24(20)35-25)30-26(32)17-31(2)11-5-4-6-19-16-29-23-9-7-18(15-28)12-22(19)23;1-3-33-26(32)24-13-19-12-20(7-9-23(19)34-24)30-25(31)16(2)28-10-4-5-18-15-29-22-8-6-17(14-27)11-21(18)22/h7-10,12-14,16,29H,3-6,11,17H2,1-2H3,(H,30,32);6-9,11-13,15-16,28-29H,3-5,10H2,1-2H3,(H,30,31)/t;16-/m.0/s1
InChIKeyMDYRQNLXEURYBJ-SFVHDIHTSA-N
MW931.06 g/mol
LogP9.37
Rot. Bonds19

About ethyl 5-[[2-[4-(5-cyano-1H-indol-3-yl)butyl-methylamino]acetyl]amino]-1-benzofuran-2-carboxylate;ethyl 5-[[(2S)-2-[3-(5-cyano-1H-indol-3-yl)propylamino]propanoyl]amino]-1-benzofuran-2-carboxylate

ethyl 5-[[2-[4-(5-cyano-1H-indol-3-yl)butyl-methylamino]acetyl]amino]-1-benzofuran-2-carboxylate;ethyl 5-[[(2S)-2-[3-(5-cyano-1H-indol-3-yl)propylamino]propanoyl]amino]-1-benzofuran-2-carboxylate (PubChem CID 159539072) has the molecular formula C53H54N8O8 and a molecular weight of 931.06 g/mol. Its IUPAC name is ethyl 5-[[2-[4-(5-cyano-1H-indol-3-yl)butyl-methylamino]acetyl]amino]-1-benzofuran-2-carboxylate;ethyl 5-[[(2S)-2-[3-(5-cyano-1H-indol-3-yl)propylamino]propanoyl]amino]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-[4-(5-cyano-1H-indol-3-yl)butyl-methylamino]acetyl]amino]-1-benzofuran-2-carboxylate;ethyl 5-[[(2S)-2-[3-(5-cyano-1H-indol-3-yl)propylamino]propanoyl]amino]-1-benzofuran-2-carboxylate
PubChem CID159539072
Molecular FormulaC53H54N8O8
Molecular Weight931.06 g/mol
Exact Mass930.41
IUPAC Nameethyl 5-[[2-[4-(5-cyano-1H-indol-3-yl)butyl-methylamino]acetyl]amino]-1-benzofuran-2-carboxylate;ethyl 5-[[(2S)-2-[3-(5-cyano-1H-indol-3-yl)propylamino]propanoyl]amino]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)CN(C)CCCCc3c[nH]c4ccc(C#N)cc34)ccc2o1.CCOC(=O)c1cc2cc(NC(=O)[C@H](C)NCCCc3c[nH]c4ccc(C#N)cc34)ccc2o1
InChIInChI=1S/C27H28N4O4.C26H26N4O4/c1-3-34-27(33)25-14-20-13-21(8-10-24(20)35-25)30-26(32)17-31(2)11-5-4-6-19-16-29-23-9-7-18(15-28)12-22(19)23;1-3-33-26(32)24-13-19-12-20(7-9-23(19)34-24)30-25(31)16(2)28-10-4-5-18-15-29-22-8-6-17(14-27)11-21(18)22/h7-10,12-14,16,29H,3-6,11,17H2,1-2H3,(H,30,32);6-9,11-13,15-16,28-29H,3-5,10H2,1-2H3,(H,30,31)/t;16-/m.0/s1
InChIKeyMDYRQNLXEURYBJ-SFVHDIHTSA-N
XLogP9.37
TPSA231.51 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.06
LogP ≤ 59.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl 5-[[2-[4-(5-cyano-1H-indol-3-yl)butyl-methylamino]acetyl]amino]-1-benzofuran-2-carboxylate;ethyl 5-[[(2S)-2-[3-(5-cyano-1H-indol-3-yl)propylamino]propanoyl]amino]-1-benzofuran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[4-(5-cyano-1H-indol-3-yl)butyl-methylamino]acetyl]amino]-1-benzofuran-2-carboxylate;ethyl 5-[[(2S)-2-[3-(5-cyano-1H-indol-3-yl)propylamino]propanoyl]amino]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-[[2-[4-(5-cyano-1H-indol-3-yl)butyl-methylamino]acetyl]amino]-1-benzofuran-2-carboxylate;ethyl 5-[[(2S)-2-[3-(5-cyano-1H-indol-3-yl)propylamino]propanoyl]amino]-1-benzofuran-2-carboxylate (CID 159539072) is ethyl 5-[[2-[4-(5-cyano-1H-indol-3-yl)butyl-methylamino]acetyl]amino]-1-benzofuran-2-carboxylate;ethyl 5-[[(2S)-2-[3-(5-cyano-1H-indol-3-yl)propylamino]propanoyl]amino]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[[2-[4-(5-cyano-1H-indol-3-yl)butyl-methylamino]acetyl]amino]-1-benzofuran-2-carboxylate;ethyl 5-[[(2S)-2-[3-(5-cyano-1H-indol-3-yl)propylamino]propanoyl]amino]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-[[2-[4-(5-cyano-1H-indol-3-yl)butyl-methylamino]acetyl]amino]-1-benzofuran-2-carboxylate;ethyl 5-[[(2S)-2-[3-(5-cyano-1H-indol-3-yl)propylamino]propanoyl]amino]-1-benzofuran-2-carboxylate is CCOC(=O)c1cc2cc(NC(=O)CN(C)CCCCc3c[nH]c4ccc(C#N)cc34)ccc2o1.CCOC(=O)c1cc2cc(NC(=O)[C@H](C)NCCCc3c[nH]c4ccc(C#N)cc34)ccc2o1.
What is the InChIKey of ethyl 5-[[2-[4-(5-cyano-1H-indol-3-yl)butyl-methylamino]acetyl]amino]-1-benzofuran-2-carboxylate;ethyl 5-[[(2S)-2-[3-(5-cyano-1H-indol-3-yl)propylamino]propanoyl]amino]-1-benzofuran-2-carboxylate?
The InChIKey is MDYRQNLXEURYBJ-SFVHDIHTSA-N. The full InChI is InChI=1S/C27H28N4O4.C26H26N4O4/c1-3-34-27(33)25-14-20-13-21(8-10-24(20)35-25)30-26(32)17-31(2)11-5-4-6-19-16-29-23-9-7-18(15-28)12-22(19)23;1-3-33-26(32)24-13-19-12-20(7-9-23(19)34-24)30-25(31)16(2)28-10-4-5-18-15-29-22-8-6-17(14-27)11-21(18)22/h7-10,12-14,16,29H,3-6,11,17H2,1-2H3,(H,30,32);6-9,11-13,15-16,28-29H,3-5,10H2,1-2H3,(H,30,31)/t;16-/m.0/s1.
What are the key properties of ethyl 5-[[2-[4-(5-cyano-1H-indol-3-yl)butyl-methylamino]acetyl]amino]-1-benzofuran-2-carboxylate;ethyl 5-[[(2S)-2-[3-(5-cyano-1H-indol-3-yl)propylamino]propanoyl]amino]-1-benzofuran-2-carboxylate?
ethyl 5-[[2-[4-(5-cyano-1H-indol-3-yl)butyl-methylamino]acetyl]amino]-1-benzofuran-2-carboxylate;ethyl 5-[[(2S)-2-[3-(5-cyano-1H-indol-3-yl)propylamino]propanoyl]amino]-1-benzofuran-2-carboxylate has a molecular weight of 931.06 g/mol, XLogP of 9.37, 19 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-[4-(5-cyano-1H-indol-3-yl)butyl-methylamino]acetyl]amino]-1-benzofuran-2-carboxylate;ethyl 5-[[(2S)-2-[3-(5-cyano-1H-indol-3-yl)propylamino]propanoyl]amino]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 159539072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).