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

C23H25FN2O6S — CID 11598106

IUPAC1-[[4-(2-fluoroethoxy)phenyl]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(OCCF)cc1
InChIInChI=1S/C23H25FN2O6S/c1-31-15-17-3-2-11-26(17)33(29,30)19-8-9-21-20(13-19)22(27)23(28)25(21)14-16-4-6-18(7-5-16)32-12-10-24/h4-9,13,17H,2-3,10-12,14-15H2,1H3/t17-/m0/s1
InChIKeyCLVRDSQHWNEIQR-KRWDZBQOSA-N
MW476.53 g/mol
LogP2.56
Rot. Bonds9

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

1-[[4-(2-fluoroethoxy)phenyl]methyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione (PubChem CID 11598106) has the molecular formula C23H25FN2O6S and a molecular weight of 476.53 g/mol. Its IUPAC name is 1-[[4-(2-fluoroethoxy)phenyl]methyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione.

Molecular Properties

Compound Name1-[[4-(2-fluoroethoxy)phenyl]methyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
PubChem CID11598106
Molecular FormulaC23H25FN2O6S
Molecular Weight476.53 g/mol
Exact Mass476.14
IUPAC Name1-[[4-(2-fluoroethoxy)phenyl]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(OCCF)cc1
InChIInChI=1S/C23H25FN2O6S/c1-31-15-17-3-2-11-26(17)33(29,30)19-8-9-21-20(13-19)22(27)23(28)25(21)14-16-4-6-18(7-5-16)32-12-10-24/h4-9,13,17H,2-3,10-12,14-15H2,1H3/t17-/m0/s1
InChIKeyCLVRDSQHWNEIQR-KRWDZBQOSA-N
XLogP2.56
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-5-(2-phenoxymethyl-pyrrolidine-1-sulfonyl)-1H-indole-2,3-dione
CID 5288850
Isatin Sulfonamide 34
CID 9847835
(S)-1-(4-methoxybenzyl)-5-(2-phenoxymethyl-pyrrolidine-1-sulfonyl)-1H-indole-2,3-dione
CID 9914167
(S)-1-(4-(2-fluoroethoxy)benzyl)-5-(2-(phenoxymethyl)pyrrolidin-1-ylsulfonyl)indoline-2,3-dione
CID 11533935
(S)-1-(4-(2-(4-methylphenylsulfonyloxy)ethoxy)benzyl)-5-[1-(2-methoxymethylpyrrolidinyl)sulfonyl]isatin
CID 11541867
Isatin Sulfonamide 32
CID 9802549
Isatin Sulfonamide 35
CID 9805997
(S)-5-(2-phenoxymethyl-pyrrolidine-1-sulfonyl)-1H-indole-2,3-dione
CID 9821545
Isatin Sulfonamide 33
CID 9913141
(S)-1-benzyl-5-(2-phenoxymethyl-azetidine-1-sulfonyl)-1H-indole-2,3-dione
CID 11496333
Pyrimidoindolone, 11f
CID 11496771
Pyrimidoindolone, 25f
CID 11496899

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-fluoroethoxy)phenyl]methyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?
The IUPAC name of 1-[[4-(2-fluoroethoxy)phenyl]methyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione (CID 11598106) is 1-[[4-(2-fluoroethoxy)phenyl]methyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione.
What is the SMILES notation for 1-[[4-(2-fluoroethoxy)phenyl]methyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?
The canonical SMILES for 1-[[4-(2-fluoroethoxy)phenyl]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(OCCF)cc1.
What is the InChIKey of 1-[[4-(2-fluoroethoxy)phenyl]methyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?
The InChIKey is CLVRDSQHWNEIQR-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25FN2O6S/c1-31-15-17-3-2-11-26(17)33(29,30)19-8-9-21-20(13-19)22(27)23(28)25(21)14-16-4-6-18(7-5-16)32-12-10-24/h4-9,13,17H,2-3,10-12,14-15H2,1H3/t17-/m0/s1.
What are the key properties of 1-[[4-(2-fluoroethoxy)phenyl]methyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?
1-[[4-(2-fluoroethoxy)phenyl]methyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione has a molecular weight of 476.53 g/mol, XLogP of 2.56, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-fluoroethoxy)phenyl]methyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione is sourced from PubChem (CID 11598106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).