2-[5-iodo-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpyrrol-3-yl]indol-1-yl]acetaldehyde

C23H21IN2O3S2 — CID 88933296

IUPAC2-[5-iodo-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpyrrol-3-yl]indol-1-yl]acetaldehyde
SMILESCC(C)Sc1ccc(S(=O)(=O)n2ccc(-c3cn(CC=O)c4ccc(I)cc34)c2)cc1
InChIInChI=1S/C23H21IN2O3S2/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/h3-10,12-16H,11H2,1-2H3
InChIKeyLZAQLHZNUPANAT-UHFFFAOYSA-N
MW564.47 g/mol
LogP5.65
Rot. Bonds7

About 2-[5-iodo-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpyrrol-3-yl]indol-1-yl]acetaldehyde

2-[5-iodo-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpyrrol-3-yl]indol-1-yl]acetaldehyde (PubChem CID 88933296) has the molecular formula C23H21IN2O3S2 and a molecular weight of 564.47 g/mol. Its IUPAC name is 2-[5-iodo-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpyrrol-3-yl]indol-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[5-iodo-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpyrrol-3-yl]indol-1-yl]acetaldehyde
PubChem CID88933296
Molecular FormulaC23H21IN2O3S2
Molecular Weight564.47 g/mol
Exact Mass564.00
IUPAC Name2-[5-iodo-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpyrrol-3-yl]indol-1-yl]acetaldehyde
SMILESCC(C)Sc1ccc(S(=O)(=O)n2ccc(-c3cn(CC=O)c4ccc(I)cc34)c2)cc1
InChIInChI=1S/C23H21IN2O3S2/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/h3-10,12-16H,11H2,1-2H3
InChIKeyLZAQLHZNUPANAT-UHFFFAOYSA-N
XLogP5.65
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.47
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-iodo-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpyrrol-3-yl]indol-1-yl]acetaldehyde?
The IUPAC name of 2-[5-iodo-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpyrrol-3-yl]indol-1-yl]acetaldehyde (CID 88933296) is 2-[5-iodo-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpyrrol-3-yl]indol-1-yl]acetaldehyde.
What is the SMILES notation for 2-[5-iodo-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpyrrol-3-yl]indol-1-yl]acetaldehyde?
The canonical SMILES for 2-[5-iodo-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpyrrol-3-yl]indol-1-yl]acetaldehyde is CC(C)Sc1ccc(S(=O)(=O)n2ccc(-c3cn(CC=O)c4ccc(I)cc34)c2)cc1.
What is the InChIKey of 2-[5-iodo-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpyrrol-3-yl]indol-1-yl]acetaldehyde?
The InChIKey is LZAQLHZNUPANAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21IN2O3S2/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/h3-10,12-16H,11H2,1-2H3.
What are the key properties of 2-[5-iodo-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpyrrol-3-yl]indol-1-yl]acetaldehyde?
2-[5-iodo-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpyrrol-3-yl]indol-1-yl]acetaldehyde has a molecular weight of 564.47 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-iodo-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpyrrol-3-yl]indol-1-yl]acetaldehyde is sourced from PubChem (CID 88933296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).