2-[5-iodo-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetaldehyde

C24H25IN2O3S2 — CID 88933195

About 2-[5-iodo-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetaldehyde

2-[5-iodo-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetaldehyde (PubChem CID 88933195) has the molecular formula C24H25IN2O3S2 and a molecular weight of 580.51 g/mol. Its IUPAC name is 2-[5-iodo-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[5-iodo-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetaldehyde
• PubChem CID: 88933195
• Molecular Formula: C24H25IN2O3S2
• Molecular Weight: 580.51 g/mol
• Exact Mass: 580.04
• IUPAC Name: 2-[5-iodo-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetaldehyde
• SMILES: CC(C)Sc1ccc(S(=O)(=O)N2CC=C(c3cn(CC=O)c4ccc(I)cc34)CC2)cc1
• InChI: InChI=1S/C24H25IN2O3S2/c1-17(2)31-20-4-6-21(7-5-20)32(29,30)27-11-9-18(10-12-27)23-16-26(13-14-28)24-8-3-19(25)15-22(23)24/h3-9,14-17H,10-13H2,1-2H3
• InChIKey: AXYACWBXLOBHPO-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 59.38 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.51
LogP ≤ 5	5.42
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-ylsulfanylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetaldehyde?

The IUPAC name of 2-[5-iodo-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetaldehyde (CID 88933195) is 2-[5-iodo-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetaldehyde.

What is the SMILES notation for 2-[5-iodo-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetaldehyde?

The canonical SMILES for 2-[5-iodo-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetaldehyde is CC(C)Sc1ccc(S(=O)(=O)N2CC=C(c3cn(CC=O)c4ccc(I)cc34)CC2)cc1.

What is the InChIKey of 2-[5-iodo-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetaldehyde?

The InChIKey is AXYACWBXLOBHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25IN2O3S2/c1-17(2)31-20-4-6-21(7-5-20)32(29,30)27-11-9-18(10-12-27)23-16-26(13-14-28)24-8-3-19(25)15-22(23)24/h3-9,14-17H,10-13H2,1-2H3.

What are the key properties of 2-[5-iodo-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetaldehyde?

2-[5-iodo-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetaldehyde has a molecular weight of 580.51 g/mol, XLogP of 5.42, 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-ylsulfanylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetaldehyde is sourced from PubChem (CID 88933195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).