2-(5-chloro-1H-indol-3-yl)-N-[[(5R)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]ethanamine

C24H26ClN3O5 — CID 26414605

About 2-(5-chloro-1H-indol-3-yl)-N-[[(5R)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]ethanamine

2-(5-chloro-1H-indol-3-yl)-N-[[(5R)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]ethanamine (PubChem CID 26414605) has the molecular formula C24H26ClN3O5 and a molecular weight of 471.94 g/mol. Its IUPAC name is 2-(5-chloro-1H-indol-3-yl)-N-[[(5R)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]ethanamine.

Molecular Properties

• Compound Name: 2-(5-chloro-1H-indol-3-yl)-N-[[(5R)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]ethanamine
• PubChem CID: 26414605
• Molecular Formula: C24H26ClN3O5
• Molecular Weight: 471.94 g/mol
• Exact Mass: 471.16
• IUPAC Name: 2-(5-chloro-1H-indol-3-yl)-N-[[(5R)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]ethanamine
• SMILES: COc1cc(C[C@@H]2CC(CNCCc3c[nH]c4ccc(Cl)cc34)=NO2)c(OC)c2c1OCO2
• InChI: InChI=1S/C24H26ClN3O5/c1-29-21-8-15(22(30-2)24-23(21)31-13-32-24)7-18-10-17(28-33-18)12-26-6-5-14-11-27-20-4-3-16(25)9-19(14)20/h3-4,8-9,11,18,26-27H,5-7,10,12-13H2,1-2H3/t18-/m1/s1
• InChIKey: NSEMIDVGXGVHBZ-GOSISDBHSA-N
• XLogP: 4.09
• TPSA: 86.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.94
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1H-indol-3-yl)-N-[[(5R)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]ethanamine?

The IUPAC name of 2-(5-chloro-1H-indol-3-yl)-N-[[(5R)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]ethanamine (CID 26414605) is 2-(5-chloro-1H-indol-3-yl)-N-[[(5R)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]ethanamine.

What is the SMILES notation for 2-(5-chloro-1H-indol-3-yl)-N-[[(5R)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]ethanamine?

The canonical SMILES for 2-(5-chloro-1H-indol-3-yl)-N-[[(5R)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]ethanamine is COc1cc(C[C@@H]2CC(CNCCc3c[nH]c4ccc(Cl)cc34)=NO2)c(OC)c2c1OCO2.

What is the InChIKey of 2-(5-chloro-1H-indol-3-yl)-N-[[(5R)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]ethanamine?

The InChIKey is NSEMIDVGXGVHBZ-GOSISDBHSA-N. The full InChI is InChI=1S/C24H26ClN3O5/c1-29-21-8-15(22(30-2)24-23(21)31-13-32-24)7-18-10-17(28-33-18)12-26-6-5-14-11-27-20-4-3-16(25)9-19(14)20/h3-4,8-9,11,18,26-27H,5-7,10,12-13H2,1-2H3/t18-/m1/s1.

What are the key properties of 2-(5-chloro-1H-indol-3-yl)-N-[[(5R)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]ethanamine?

2-(5-chloro-1H-indol-3-yl)-N-[[(5R)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]ethanamine has a molecular weight of 471.94 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-1H-indol-3-yl)-N-[[(5R)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]ethanamine is sourced from PubChem (CID 26414605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).