2-[6-(furan-3-ylmethoxy)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde

C28H30N2O6S — CID 88933263

About 2-[6-(furan-3-ylmethoxy)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde

2-[6-(furan-3-ylmethoxy)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde (PubChem CID 88933263) has the molecular formula C28H30N2O6S and a molecular weight of 522.62 g/mol. Its IUPAC name is 2-[6-(furan-3-ylmethoxy)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[6-(furan-3-ylmethoxy)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
• PubChem CID: 88933263
• Molecular Formula: C28H30N2O6S
• Molecular Weight: 522.62 g/mol
• Exact Mass: 522.18
• IUPAC Name: 2-[6-(furan-3-ylmethoxy)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
• SMILES: CC(C)Oc1ccc(S(=O)(=O)N2CCC(c3cn(CC=O)c4cc(OCc5ccoc5)ccc34)C2)cc1
• InChI: InChI=1S/C28H30N2O6S/c1-20(2)36-23-3-6-25(7-4-23)37(32,33)30-11-9-22(16-30)27-17-29(12-13-31)28-15-24(5-8-26(27)28)35-19-21-10-14-34-18-21/h3-8,10,13-15,17-18,20,22H,9,11-12,16,19H2,1-2H3
• InChIKey: MKFBDKCACWIILR-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 90.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.62
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-(furan-3-ylmethoxy)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde?

The IUPAC name of 2-[6-(furan-3-ylmethoxy)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde (CID 88933263) is 2-[6-(furan-3-ylmethoxy)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde.

What is the SMILES notation for 2-[6-(furan-3-ylmethoxy)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde?

The canonical SMILES for 2-[6-(furan-3-ylmethoxy)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde is CC(C)Oc1ccc(S(=O)(=O)N2CCC(c3cn(CC=O)c4cc(OCc5ccoc5)ccc34)C2)cc1.

What is the InChIKey of 2-[6-(furan-3-ylmethoxy)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde?

The InChIKey is MKFBDKCACWIILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O6S/c1-20(2)36-23-3-6-25(7-4-23)37(32,33)30-11-9-22(16-30)27-17-29(12-13-31)28-15-24(5-8-26(27)28)35-19-21-10-14-34-18-21/h3-8,10,13-15,17-18,20,22H,9,11-12,16,19H2,1-2H3.

What are the key properties of 2-[6-(furan-3-ylmethoxy)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde?

2-[6-(furan-3-ylmethoxy)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde has a molecular weight of 522.62 g/mol, XLogP of 4.98, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(furan-3-ylmethoxy)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde is sourced from PubChem (CID 88933263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).