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

C30H31BrN2O3 — CID 166720356

About [2-[6-bromo-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-bromo-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 166720356) has the molecular formula C30H31BrN2O3 and a molecular weight of 547.49 g/mol. Its IUPAC name is [2-[6-bromo-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-bromo-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: 166720356
• Molecular Formula: C30H31BrN2O3
• Molecular Weight: 547.49 g/mol
• Exact Mass: 546.15
• IUPAC Name: [2-[6-bromo-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(Br)cc4n3CC3CC3)c(C)c12
• InChI: InChI=1S/C30H31BrN2O3/c1-16-20-7-9-23(16)33(15-20)30(34)21-11-26(35-3)28-17(2)29(36-27(28)12-21)25-10-19-6-8-22(31)13-24(19)32(25)14-18-4-5-18/h6,8,10-13,16,18,20,23H,4-5,7,9,14-15H2,1-3H3
• InChIKey: BKPUTWVEOICHGZ-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 47.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.49
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-[6-bromo-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-bromo-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 166720356) is [2-[6-bromo-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-bromo-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-bromo-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(Br)cc4n3CC3CC3)c(C)c12.

What is the InChIKey of [2-[6-bromo-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 BKPUTWVEOICHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BrN2O3/c1-16-20-7-9-23(16)33(15-20)30(34)21-11-26(35-3)28-17(2)29(36-27(28)12-21)25-10-19-6-8-22(31)13-24(19)32(25)14-18-4-5-18/h6,8,10-13,16,18,20,23H,4-5,7,9,14-15H2,1-3H3.

What are the key properties of [2-[6-bromo-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-bromo-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 547.49 g/mol, XLogP of 7.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[6-bromo-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 166720356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).