2-[1-(3-acetyl-1-bicyclo[1.1.1]pentanyl)cyclopropyl]-1-[1-(1,3-benzoxazol-2-ylmethyl)indol-7-yl]ethanone

C28H26N2O3 — CID 163580664

About 2-[1-(3-acetyl-1-bicyclo[1.1.1]pentanyl)cyclopropyl]-1-[1-(1,3-benzoxazol-2-ylmethyl)indol-7-yl]ethanone

2-[1-(3-acetyl-1-bicyclo[1.1.1]pentanyl)cyclopropyl]-1-[1-(1,3-benzoxazol-2-ylmethyl)indol-7-yl]ethanone (PubChem CID 163580664) has the molecular formula C28H26N2O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-[1-(3-acetyl-1-bicyclo[1.1.1]pentanyl)cyclopropyl]-1-[1-(1,3-benzoxazol-2-ylmethyl)indol-7-yl]ethanone.

Molecular Properties

• Compound Name: 2-[1-(3-acetyl-1-bicyclo[1.1.1]pentanyl)cyclopropyl]-1-[1-(1,3-benzoxazol-2-ylmethyl)indol-7-yl]ethanone
• PubChem CID: 163580664
• Molecular Formula: C28H26N2O3
• Molecular Weight: 438.53 g/mol
• Exact Mass: 438.19
• IUPAC Name: 2-[1-(3-acetyl-1-bicyclo[1.1.1]pentanyl)cyclopropyl]-1-[1-(1,3-benzoxazol-2-ylmethyl)indol-7-yl]ethanone
• SMILES: CC(=O)C12CC(C3(CC(=O)c4cccc5ccn(Cc6nc7ccccc7o6)c45)CC3)(C1)C2
• InChI: InChI=1S/C28H26N2O3/c1-18(31)26-15-28(16-26,17-26)27(10-11-27)13-22(32)20-6-4-5-19-9-12-30(25(19)20)14-24-29-21-7-2-3-8-23(21)33-24/h2-9,12H,10-11,13-17H2,1H3
• InChIKey: RUXXMKXTIVUEKV-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 65.10 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.53
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-acetyl-1-bicyclo[1.1.1]pentanyl)cyclopropyl]-1-[1-(1,3-benzoxazol-2-ylmethyl)indol-7-yl]ethanone?

The IUPAC name of 2-[1-(3-acetyl-1-bicyclo[1.1.1]pentanyl)cyclopropyl]-1-[1-(1,3-benzoxazol-2-ylmethyl)indol-7-yl]ethanone (CID 163580664) is 2-[1-(3-acetyl-1-bicyclo[1.1.1]pentanyl)cyclopropyl]-1-[1-(1,3-benzoxazol-2-ylmethyl)indol-7-yl]ethanone.

What is the SMILES notation for 2-[1-(3-acetyl-1-bicyclo[1.1.1]pentanyl)cyclopropyl]-1-[1-(1,3-benzoxazol-2-ylmethyl)indol-7-yl]ethanone?

The canonical SMILES for 2-[1-(3-acetyl-1-bicyclo[1.1.1]pentanyl)cyclopropyl]-1-[1-(1,3-benzoxazol-2-ylmethyl)indol-7-yl]ethanone is CC(=O)C12CC(C3(CC(=O)c4cccc5ccn(Cc6nc7ccccc7o6)c45)CC3)(C1)C2.

What is the InChIKey of 2-[1-(3-acetyl-1-bicyclo[1.1.1]pentanyl)cyclopropyl]-1-[1-(1,3-benzoxazol-2-ylmethyl)indol-7-yl]ethanone?

The InChIKey is RUXXMKXTIVUEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O3/c1-18(31)26-15-28(16-26,17-26)27(10-11-27)13-22(32)20-6-4-5-19-9-12-30(25(19)20)14-24-29-21-7-2-3-8-23(21)33-24/h2-9,12H,10-11,13-17H2,1H3.

What are the key properties of 2-[1-(3-acetyl-1-bicyclo[1.1.1]pentanyl)cyclopropyl]-1-[1-(1,3-benzoxazol-2-ylmethyl)indol-7-yl]ethanone?

2-[1-(3-acetyl-1-bicyclo[1.1.1]pentanyl)cyclopropyl]-1-[1-(1,3-benzoxazol-2-ylmethyl)indol-7-yl]ethanone has a molecular weight of 438.53 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3-acetyl-1-bicyclo[1.1.1]pentanyl)cyclopropyl]-1-[1-(1,3-benzoxazol-2-ylmethyl)indol-7-yl]ethanone is sourced from PubChem (CID 163580664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).