1-[(4-iodophenyl)methyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione

C21H21IN2O5S — CID 11444079

IUPAC1-[(4-iodophenyl)methyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
SMILESCOC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(I)cc1
InChIInChI=1S/C21H21IN2O5S/c1-29-13-16-3-2-10-24(16)30(27,28)17-8-9-19-18(11-17)20(25)21(26)23(19)12-14-4-6-15(22)7-5-14/h4-9,11,16H,2-3,10,12-13H2,1H3/t16-/m0/s1
InChIKeyMBFCFVOWKKZRNA-INIZCTEOSA-N
MW540.38 g/mol
LogP2.82
Rot. Bonds6

About 1-[(4-iodophenyl)methyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione

1-[(4-iodophenyl)methyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione (PubChem CID 11444079) has the molecular formula C21H21IN2O5S and a molecular weight of 540.38 g/mol. Its IUPAC name is 1-[(4-iodophenyl)methyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione.

Molecular Properties

Compound Name1-[(4-iodophenyl)methyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
PubChem CID11444079
Molecular FormulaC21H21IN2O5S
Molecular Weight540.38 g/mol
Exact Mass540.02
IUPAC Name1-[(4-iodophenyl)methyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
SMILESCOC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(I)cc1
InChIInChI=1S/C21H21IN2O5S/c1-29-13-16-3-2-10-24(16)30(27,28)17-8-9-19-18(11-17)20(25)21(26)23(19)12-14-4-6-15(22)7-5-14/h4-9,11,16H,2-3,10,12-13H2,1H3/t16-/m0/s1
InChIKeyMBFCFVOWKKZRNA-INIZCTEOSA-N
XLogP2.82
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.38
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-iodophenyl)methyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?
The IUPAC name of 1-[(4-iodophenyl)methyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione (CID 11444079) is 1-[(4-iodophenyl)methyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione.
What is the SMILES notation for 1-[(4-iodophenyl)methyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?
The canonical SMILES for 1-[(4-iodophenyl)methyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione is COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(I)cc1.
What is the InChIKey of 1-[(4-iodophenyl)methyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?
The InChIKey is MBFCFVOWKKZRNA-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21IN2O5S/c1-29-13-16-3-2-10-24(16)30(27,28)17-8-9-19-18(11-17)20(25)21(26)23(19)12-14-4-6-15(22)7-5-14/h4-9,11,16H,2-3,10,12-13H2,1H3/t16-/m0/s1.
What are the key properties of 1-[(4-iodophenyl)methyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?
1-[(4-iodophenyl)methyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione has a molecular weight of 540.38 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-iodophenyl)methyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione is sourced from PubChem (CID 11444079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).