2-[3-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-iodoindol-1-yl]acetaldehyde

C24H24FIN2O4S — CID 88933290

IUPAC2-[3-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-iodoindol-1-yl]acetaldehyde
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CC=C(c3cn(CC=O)c4ccc(I)cc34)CC2)c(F)c1
InChIInChI=1S/C24H24FIN2O4S/c1-16(2)32-19-4-6-24(22(25)14-19)33(30,31)28-9-7-17(8-10-28)21-15-27(11-12-29)23-5-3-18(26)13-20(21)23/h3-7,12-16H,8-11H2,1-2H3
InChIKeyPQPRXHHXWMUBMI-UHFFFAOYSA-N
MW582.44 g/mol
LogP4.85
Rot. Bonds7

About 2-[3-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-iodoindol-1-yl]acetaldehyde

2-[3-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-iodoindol-1-yl]acetaldehyde (PubChem CID 88933290) has the molecular formula C24H24FIN2O4S and a molecular weight of 582.44 g/mol. Its IUPAC name is 2-[3-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-iodoindol-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[3-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-iodoindol-1-yl]acetaldehyde
PubChem CID88933290
Molecular FormulaC24H24FIN2O4S
Molecular Weight582.44 g/mol
Exact Mass582.05
IUPAC Name2-[3-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-iodoindol-1-yl]acetaldehyde
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CC=C(c3cn(CC=O)c4ccc(I)cc34)CC2)c(F)c1
InChIInChI=1S/C24H24FIN2O4S/c1-16(2)32-19-4-6-24(22(25)14-19)33(30,31)28-9-7-17(8-10-28)21-15-27(11-12-29)23-5-3-18(26)13-20(21)23/h3-7,12-16H,8-11H2,1-2H3
InChIKeyPQPRXHHXWMUBMI-UHFFFAOYSA-N
XLogP4.85
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.44
LogP ≤ 54.85
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-[3-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-iodoindol-1-yl]acetaldehyde?
The IUPAC name of 2-[3-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-iodoindol-1-yl]acetaldehyde (CID 88933290) is 2-[3-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-iodoindol-1-yl]acetaldehyde.
What is the SMILES notation for 2-[3-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-iodoindol-1-yl]acetaldehyde?
The canonical SMILES for 2-[3-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-iodoindol-1-yl]acetaldehyde is CC(C)Oc1ccc(S(=O)(=O)N2CC=C(c3cn(CC=O)c4ccc(I)cc34)CC2)c(F)c1.
What is the InChIKey of 2-[3-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-iodoindol-1-yl]acetaldehyde?
The InChIKey is PQPRXHHXWMUBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FIN2O4S/c1-16(2)32-19-4-6-24(22(25)14-19)33(30,31)28-9-7-17(8-10-28)21-15-27(11-12-29)23-5-3-18(26)13-20(21)23/h3-7,12-16H,8-11H2,1-2H3.
What are the key properties of 2-[3-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-iodoindol-1-yl]acetaldehyde?
2-[3-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-iodoindol-1-yl]acetaldehyde has a molecular weight of 582.44 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-iodoindol-1-yl]acetaldehyde is sourced from PubChem (CID 88933290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).