ethyl 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1-oxido-1H-indol-1-ium-2-yl]-3-methylbutanoate

C26H28N2O6 — CID 163468269

About ethyl 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1-oxido-1H-indol-1-ium-2-yl]-3-methylbutanoate

ethyl 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1-oxido-1H-indol-1-ium-2-yl]-3-methylbutanoate (PubChem CID 163468269) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is ethyl 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1-oxido-1H-indol-1-ium-2-yl]-3-methylbutanoate.

Molecular Properties

• Compound Name: ethyl 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1-oxido-1H-indol-1-ium-2-yl]-3-methylbutanoate
• PubChem CID: 163468269
• Molecular Formula: C26H28N2O6
• Molecular Weight: 464.52 g/mol
• Exact Mass: 464.19
• IUPAC Name: ethyl 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1-oxido-1H-indol-1-ium-2-yl]-3-methylbutanoate
• SMILES: CCOC(=O)CC(C)(C)C1=Cc2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2[NH+]1[O-]
• InChI: InChI=1S/C26H28N2O6/c1-4-32-23(29)14-25(2,3)22-12-16-11-18(6-7-19(16)28(22)31)27-24(30)26(9-10-26)17-5-8-20-21(13-17)34-15-33-20/h5-8,11-13,28H,4,9-10,14-15H2,1-3H3,(H,27,30)
• InChIKey: BUKZWZAFGRJFRG-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 101.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.52
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1-oxido-1H-indol-1-ium-2-yl]-3-methylbutanoate?

The IUPAC name of ethyl 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1-oxido-1H-indol-1-ium-2-yl]-3-methylbutanoate (CID 163468269) is ethyl 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1-oxido-1H-indol-1-ium-2-yl]-3-methylbutanoate.

What is the SMILES notation for ethyl 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1-oxido-1H-indol-1-ium-2-yl]-3-methylbutanoate?

The canonical SMILES for ethyl 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1-oxido-1H-indol-1-ium-2-yl]-3-methylbutanoate is CCOC(=O)CC(C)(C)C1=Cc2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2[NH+]1[O-].

What is the InChIKey of ethyl 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1-oxido-1H-indol-1-ium-2-yl]-3-methylbutanoate?

The InChIKey is BUKZWZAFGRJFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6/c1-4-32-23(29)14-25(2,3)22-12-16-11-18(6-7-19(16)28(22)31)27-24(30)26(9-10-26)17-5-8-20-21(13-17)34-15-33-20/h5-8,11-13,28H,4,9-10,14-15H2,1-3H3,(H,27,30).

What are the key properties of ethyl 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1-oxido-1H-indol-1-ium-2-yl]-3-methylbutanoate?

ethyl 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1-oxido-1H-indol-1-ium-2-yl]-3-methylbutanoate has a molecular weight of 464.52 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1-oxido-1H-indol-1-ium-2-yl]-3-methylbutanoate is sourced from PubChem (CID 163468269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).