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

C24H25IN2O3S2 — CID 88933195

IUPAC2-[5-iodo-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetaldehyde
SMILESCC(C)Sc1ccc(S(=O)(=O)N2CC=C(c3cn(CC=O)c4ccc(I)cc34)CC2)cc1
InChIInChI=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
InChIKeyAXYACWBXLOBHPO-UHFFFAOYSA-N
MW580.51 g/mol
LogP5.42
Rot. Bonds7

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 Name2-[5-iodo-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetaldehyde
PubChem CID88933195
Molecular FormulaC24H25IN2O3S2
Molecular Weight580.51 g/mol
Exact Mass580.04
IUPAC Name2-[5-iodo-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetaldehyde
SMILESCC(C)Sc1ccc(S(=O)(=O)N2CC=C(c3cn(CC=O)c4ccc(I)cc34)CC2)cc1
InChIInChI=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
InChIKeyAXYACWBXLOBHPO-UHFFFAOYSA-N
XLogP5.42
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.51
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)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).