[2-[6-cyclopropyl-1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]-(7-methyl-2-azabicyclo[2.2.1]heptan-2-yl)methanone

C₃₃H₃₆N₂O₃ — CID 156829125

About [2-[6-cyclopropyl-1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]-(7-methyl-2-azabicyclo[2.2.1]heptan-2-yl)methanone

[2-[6-cyclopropyl-1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]-(7-methyl-2-azabicyclo[2.2.1]heptan-2-yl)methanone (PubChem CID 156829125) has the molecular formula C₃₃H₃₆N₂O₃ and a molecular weight of 508.66 g/mol. Its IUPAC name is [2-[6-cyclopropyl-1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]-(7-methyl-2-azabicyclo[2.2.1]heptan-2-yl)methanone.

Molecular Properties

• Compound Name: [2-[6-cyclopropyl-1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]-(7-methyl-2-azabicyclo[2.2.1]heptan-2-yl)methanone
• PubChem CID: 156829125
• Molecular Formula: C₃₃H₃₆N₂O₃
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.27
• IUPAC Name: [2-[6-cyclopropyl-1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]-(7-methyl-2-azabicyclo[2.2.1]heptan-2-yl)methanone
• SMILES: COc1cc(C(=O)N2CC3CCC2C3C)cc2oc(-c3cc4ccc(C5CC5)cc4n3CC3CC3)c(C)c12
• InChI: InChI=1S/C33H36N2O3/c1-18-24-10-11-26(18)35(17-24)33(36)25-14-29(37-3)31-19(2)32(38-30(31)15-25)28-13-23-9-8-22(21-6-7-21)12-27(23)34(28)16-20-4-5-20/h8-9,12-15,18,20-21,24,26H,4-7,10-11,16-17H2,1-3H3
• InChIKey: QILMPVPOSBIIDY-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 47.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-[6-cyclopropyl-1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]-(7-methyl-2-azabicyclo[2.2.1]heptan-2-yl)methanone?

The IUPAC name of [2-[6-cyclopropyl-1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]-(7-methyl-2-azabicyclo[2.2.1]heptan-2-yl)methanone (CID 156829125) is [2-[6-cyclopropyl-1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]-(7-methyl-2-azabicyclo[2.2.1]heptan-2-yl)methanone.

What is the SMILES notation for [2-[6-cyclopropyl-1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]-(7-methyl-2-azabicyclo[2.2.1]heptan-2-yl)methanone?

The canonical SMILES for [2-[6-cyclopropyl-1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]-(7-methyl-2-azabicyclo[2.2.1]heptan-2-yl)methanone is COc1cc(C(=O)N2CC3CCC2C3C)cc2oc(-c3cc4ccc(C5CC5)cc4n3CC3CC3)c(C)c12.

What is the InChIKey of [2-[6-cyclopropyl-1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]-(7-methyl-2-azabicyclo[2.2.1]heptan-2-yl)methanone?

The InChIKey is QILMPVPOSBIIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O3/c1-18-24-10-11-26(18)35(17-24)33(36)25-14-29(37-3)31-19(2)32(38-30(31)15-25)28-13-23-9-8-22(21-6-7-21)12-27(23)34(28)16-20-4-5-20/h8-9,12-15,18,20-21,24,26H,4-7,10-11,16-17H2,1-3H3.

What are the key properties of [2-[6-cyclopropyl-1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]-(7-methyl-2-azabicyclo[2.2.1]heptan-2-yl)methanone?

[2-[6-cyclopropyl-1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]-(7-methyl-2-azabicyclo[2.2.1]heptan-2-yl)methanone has a molecular weight of 508.66 g/mol, XLogP of 7.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[6-cyclopropyl-1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]-(7-methyl-2-azabicyclo[2.2.1]heptan-2-yl)methanone is sourced from PubChem (CID 156829125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156829125 — identifiers, structure, computed properties (public domain)

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