5-[(2S)-2-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2,3-dione

C18H17N3O5S — CID 11509301

IUPAC5-[(2S)-2-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2,3-dione
SMILESO=C1Nc2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccncc3)cc2C1=O
InChIInChI=1S/C18H17N3O5S/c22-17-15-10-14(3-4-16(15)20-18(17)23)27(24,25)21-9-1-2-12(21)11-26-13-5-7-19-8-6-13/h3-8,10,12H,1-2,9,11H2,(H,20,22,23)/t12-/m0/s1
InChIKeyQKPDRLZDNXVLDS-LBPRGKRZSA-N
MW387.42 g/mol
LogP1.45
Rot. Bonds5

About 5-[(2S)-2-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2,3-dione

5-[(2S)-2-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2,3-dione (PubChem CID 11509301) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is 5-[(2S)-2-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-[(2S)-2-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2,3-dione
PubChem CID11509301
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Name5-[(2S)-2-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2,3-dione
SMILESO=C1Nc2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccncc3)cc2C1=O
InChIInChI=1S/C18H17N3O5S/c22-17-15-10-14(3-4-16(15)20-18(17)23)27(24,25)21-9-1-2-12(21)11-26-13-5-7-19-8-6-13/h3-8,10,12H,1-2,9,11H2,(H,20,22,23)/t12-/m0/s1
InChIKeyQKPDRLZDNXVLDS-LBPRGKRZSA-N
XLogP1.45
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2,3-dione?
The IUPAC name of 5-[(2S)-2-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2,3-dione (CID 11509301) is 5-[(2S)-2-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2,3-dione.
What is the SMILES notation for 5-[(2S)-2-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2,3-dione?
The canonical SMILES for 5-[(2S)-2-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2,3-dione is O=C1Nc2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccncc3)cc2C1=O.
What is the InChIKey of 5-[(2S)-2-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2,3-dione?
The InChIKey is QKPDRLZDNXVLDS-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17N3O5S/c22-17-15-10-14(3-4-16(15)20-18(17)23)27(24,25)21-9-1-2-12(21)11-26-13-5-7-19-8-6-13/h3-8,10,12H,1-2,9,11H2,(H,20,22,23)/t12-/m0/s1.
What are the key properties of 5-[(2S)-2-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2,3-dione?
5-[(2S)-2-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2,3-dione has a molecular weight of 387.42 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2,3-dione is sourced from PubChem (CID 11509301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).