2-[3-cyclohexyl-2-(furan-3-yl)-6-methoxycarbonylindol-1-yl]acetic acid;methyl 3-cyclohexyl-1-ethyl-2-(furan-3-yl)indole-6-carboxylate;methyl 3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carboxylate

C₆₄H₆₉N₃O₁₁ — CID 90872327

About 2-[3-cyclohexyl-2-(furan-3-yl)-6-methoxycarbonylindol-1-yl]acetic acid;methyl 3-cyclohexyl-1-ethyl-2-(furan-3-yl)indole-6-carboxylate;methyl 3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carboxylate

2-[3-cyclohexyl-2-(furan-3-yl)-6-methoxycarbonylindol-1-yl]acetic acid;methyl 3-cyclohexyl-1-ethyl-2-(furan-3-yl)indole-6-carboxylate;methyl 3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carboxylate (PubChem CID 90872327) has the molecular formula C₆₄H₆₉N₃O₁₁ and a molecular weight of 1056.27 g/mol. Its IUPAC name is 2-[3-cyclohexyl-2-(furan-3-yl)-6-methoxycarbonylindol-1-yl]acetic acid;methyl 3-cyclohexyl-1-ethyl-2-(furan-3-yl)indole-6-carboxylate;methyl 3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carboxylate.

Molecular Properties

• Compound Name: 2-[3-cyclohexyl-2-(furan-3-yl)-6-methoxycarbonylindol-1-yl]acetic acid;methyl 3-cyclohexyl-1-ethyl-2-(furan-3-yl)indole-6-carboxylate;methyl 3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carboxylate
• PubChem CID: 90872327
• Molecular Formula: C₆₄H₆₉N₃O₁₁
• Molecular Weight: 1056.27 g/mol
• Exact Mass: 1055.49
• IUPAC Name: 2-[3-cyclohexyl-2-(furan-3-yl)-6-methoxycarbonylindol-1-yl]acetic acid;methyl 3-cyclohexyl-1-ethyl-2-(furan-3-yl)indole-6-carboxylate;methyl 3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carboxylate
• SMILES: CCn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)OC)cc21.COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)n(CC(=O)O)c2c1
• InChI: InChI=1S/C22H23NO5.C22H25NO3.C20H21NO3/c1-27-22(26)15-7-8-17-18(11-15)23(12-19(24)25)21(16-9-10-28-13-16)20(17)14-5-3-2-4-6-14;1-3-23-19-13-16(22(24)25-2)9-10-18(19)20(15-7-5-4-6-8-15)21(23)17-11-12-26-14-17;1-23-20(22)14-7-8-16-17(11-14)21-19(15-9-10-24-12-15)18(16)13-5-3-2-4-6-13/h7-11,13-14H,2-6,12H2,1H3,(H,24,25);9-15H,3-8H2,1-2H3;7-13,21H,2-6H2,1H3
• InChIKey: NHQOTVDYSQRRGK-UHFFFAOYSA-N
• XLogP: 15.84
• TPSA: 181.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1056.27
LogP ≤ 5	15.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyclohexyl-2-(furan-3-yl)-6-methoxycarbonylindol-1-yl]acetic acid;methyl 3-cyclohexyl-1-ethyl-2-(furan-3-yl)indole-6-carboxylate;methyl 3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carboxylate?

The IUPAC name of 2-[3-cyclohexyl-2-(furan-3-yl)-6-methoxycarbonylindol-1-yl]acetic acid;methyl 3-cyclohexyl-1-ethyl-2-(furan-3-yl)indole-6-carboxylate;methyl 3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carboxylate (CID 90872327) is 2-[3-cyclohexyl-2-(furan-3-yl)-6-methoxycarbonylindol-1-yl]acetic acid;methyl 3-cyclohexyl-1-ethyl-2-(furan-3-yl)indole-6-carboxylate;methyl 3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carboxylate.

What is the SMILES notation for 2-[3-cyclohexyl-2-(furan-3-yl)-6-methoxycarbonylindol-1-yl]acetic acid;methyl 3-cyclohexyl-1-ethyl-2-(furan-3-yl)indole-6-carboxylate;methyl 3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carboxylate?

The canonical SMILES for 2-[3-cyclohexyl-2-(furan-3-yl)-6-methoxycarbonylindol-1-yl]acetic acid;methyl 3-cyclohexyl-1-ethyl-2-(furan-3-yl)indole-6-carboxylate;methyl 3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carboxylate is CCn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)OC)cc21.COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)n(CC(=O)O)c2c1.

What is the InChIKey of 2-[3-cyclohexyl-2-(furan-3-yl)-6-methoxycarbonylindol-1-yl]acetic acid;methyl 3-cyclohexyl-1-ethyl-2-(furan-3-yl)indole-6-carboxylate;methyl 3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carboxylate?

The InChIKey is NHQOTVDYSQRRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5.C22H25NO3.C20H21NO3/c1-27-22(26)15-7-8-17-18(11-15)23(12-19(24)25)21(16-9-10-28-13-16)20(17)14-5-3-2-4-6-14;1-3-23-19-13-16(22(24)25-2)9-10-18(19)20(15-7-5-4-6-8-15)21(23)17-11-12-26-14-17;1-23-20(22)14-7-8-16-17(11-14)21-19(15-9-10-24-12-15)18(16)13-5-3-2-4-6-13/h7-11,13-14H,2-6,12H2,1H3,(H,24,25);9-15H,3-8H2,1-2H3;7-13,21H,2-6H2,1H3.

What are the key properties of 2-[3-cyclohexyl-2-(furan-3-yl)-6-methoxycarbonylindol-1-yl]acetic acid;methyl 3-cyclohexyl-1-ethyl-2-(furan-3-yl)indole-6-carboxylate;methyl 3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carboxylate?

2-[3-cyclohexyl-2-(furan-3-yl)-6-methoxycarbonylindol-1-yl]acetic acid;methyl 3-cyclohexyl-1-ethyl-2-(furan-3-yl)indole-6-carboxylate;methyl 3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carboxylate has a molecular weight of 1056.27 g/mol, XLogP of 15.84, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyclohexyl-2-(furan-3-yl)-6-methoxycarbonylindol-1-yl]acetic acid;methyl 3-cyclohexyl-1-ethyl-2-(furan-3-yl)indole-6-carboxylate;methyl 3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carboxylate is sourced from PubChem (CID 90872327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 90872327 — identifiers, structure, computed properties (public domain)

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