2-[5-iodo-3-[1-(4-propan-2-yloxyphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]indol-1-yl]acetaldehyde

C23H23IN2O4S — CID 88933251

About 2-[5-iodo-3-[1-(4-propan-2-yloxyphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]indol-1-yl]acetaldehyde

2-[5-iodo-3-[1-(4-propan-2-yloxyphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]indol-1-yl]acetaldehyde (PubChem CID 88933251) has the molecular formula C23H23IN2O4S and a molecular weight of 550.42 g/mol. Its IUPAC name is 2-[5-iodo-3-[1-(4-propan-2-yloxyphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]indol-1-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[5-iodo-3-[1-(4-propan-2-yloxyphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]indol-1-yl]acetaldehyde
• PubChem CID: 88933251
• Molecular Formula: C23H23IN2O4S
• Molecular Weight: 550.42 g/mol
• Exact Mass: 550.04
• IUPAC Name: 2-[5-iodo-3-[1-(4-propan-2-yloxyphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]indol-1-yl]acetaldehyde
• SMILES: CC(C)Oc1ccc(S(=O)(=O)N2CC=C(c3cn(CC=O)c4ccc(I)cc34)C2)cc1
• InChI: InChI=1S/C23H23IN2O4S/c1-16(2)30-19-4-6-20(7-5-19)31(28,29)26-10-9-17(14-26)22-15-25(11-12-27)23-8-3-18(24)13-21(22)23/h3-9,12-13,15-16H,10-11,14H2,1-2H3
• InChIKey: GNHGECZREPZNQY-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 68.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.42
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-iodo-3-[1-(4-propan-2-yloxyphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]indol-1-yl]acetaldehyde?

The IUPAC name of 2-[5-iodo-3-[1-(4-propan-2-yloxyphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]indol-1-yl]acetaldehyde (CID 88933251) is 2-[5-iodo-3-[1-(4-propan-2-yloxyphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]indol-1-yl]acetaldehyde.

What is the SMILES notation for 2-[5-iodo-3-[1-(4-propan-2-yloxyphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]indol-1-yl]acetaldehyde?

The canonical SMILES for 2-[5-iodo-3-[1-(4-propan-2-yloxyphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]indol-1-yl]acetaldehyde is CC(C)Oc1ccc(S(=O)(=O)N2CC=C(c3cn(CC=O)c4ccc(I)cc34)C2)cc1.

What is the InChIKey of 2-[5-iodo-3-[1-(4-propan-2-yloxyphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]indol-1-yl]acetaldehyde?

The InChIKey is GNHGECZREPZNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23IN2O4S/c1-16(2)30-19-4-6-20(7-5-19)31(28,29)26-10-9-17(14-26)22-15-25(11-12-27)23-8-3-18(24)13-21(22)23/h3-9,12-13,15-16H,10-11,14H2,1-2H3.

What are the key properties of 2-[5-iodo-3-[1-(4-propan-2-yloxyphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]indol-1-yl]acetaldehyde?

2-[5-iodo-3-[1-(4-propan-2-yloxyphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]indol-1-yl]acetaldehyde has a molecular weight of 550.42 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-iodo-3-[1-(4-propan-2-yloxyphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]indol-1-yl]acetaldehyde is sourced from PubChem (CID 88933251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).