3-[1-(4-pentylphenyl)sulfonylpyrrolidin-3-yl]-1H-indole

C23H28N2O2S — CID 24825391

IUPAC3-[1-(4-pentylphenyl)sulfonylpyrrolidin-3-yl]-1H-indole
SMILESCCCCCc1ccc(S(=O)(=O)N2CCC(c3c[nH]c4ccccc34)C2)cc1
InChIInChI=1S/C23H28N2O2S/c1-2-3-4-7-18-10-12-20(13-11-18)28(26,27)25-15-14-19(17-25)22-16-24-23-9-6-5-8-21(22)23/h5-6,8-13,16,19,24H,2-4,7,14-15,17H2,1H3
InChIKeyOMNVZKJJOALJFD-UHFFFAOYSA-N
MW396.56 g/mol
LogP5.08
Rot. Bonds7

About 3-[1-(4-pentylphenyl)sulfonylpyrrolidin-3-yl]-1H-indole

3-[1-(4-pentylphenyl)sulfonylpyrrolidin-3-yl]-1H-indole (PubChem CID 24825391) has the molecular formula C23H28N2O2S and a molecular weight of 396.56 g/mol. Its IUPAC name is 3-[1-(4-pentylphenyl)sulfonylpyrrolidin-3-yl]-1H-indole.

Molecular Properties

Compound Name3-[1-(4-pentylphenyl)sulfonylpyrrolidin-3-yl]-1H-indole
PubChem CID24825391
Molecular FormulaC23H28N2O2S
Molecular Weight396.56 g/mol
Exact Mass396.19
IUPAC Name3-[1-(4-pentylphenyl)sulfonylpyrrolidin-3-yl]-1H-indole
SMILESCCCCCc1ccc(S(=O)(=O)N2CCC(c3c[nH]c4ccccc34)C2)cc1
InChIInChI=1S/C23H28N2O2S/c1-2-3-4-7-18-10-12-20(13-11-18)28(26,27)25-15-14-19(17-25)22-16-24-23-9-6-5-8-21(22)23/h5-6,8-13,16,19,24H,2-4,7,14-15,17H2,1H3
InChIKeyOMNVZKJJOALJFD-UHFFFAOYSA-N
XLogP5.08
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.56
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-pentylphenyl)sulfonylpyrrolidin-3-yl]-1H-indole?
The IUPAC name of 3-[1-(4-pentylphenyl)sulfonylpyrrolidin-3-yl]-1H-indole (CID 24825391) is 3-[1-(4-pentylphenyl)sulfonylpyrrolidin-3-yl]-1H-indole.
What is the SMILES notation for 3-[1-(4-pentylphenyl)sulfonylpyrrolidin-3-yl]-1H-indole?
The canonical SMILES for 3-[1-(4-pentylphenyl)sulfonylpyrrolidin-3-yl]-1H-indole is CCCCCc1ccc(S(=O)(=O)N2CCC(c3c[nH]c4ccccc34)C2)cc1.
What is the InChIKey of 3-[1-(4-pentylphenyl)sulfonylpyrrolidin-3-yl]-1H-indole?
The InChIKey is OMNVZKJJOALJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2S/c1-2-3-4-7-18-10-12-20(13-11-18)28(26,27)25-15-14-19(17-25)22-16-24-23-9-6-5-8-21(22)23/h5-6,8-13,16,19,24H,2-4,7,14-15,17H2,1H3.
What are the key properties of 3-[1-(4-pentylphenyl)sulfonylpyrrolidin-3-yl]-1H-indole?
3-[1-(4-pentylphenyl)sulfonylpyrrolidin-3-yl]-1H-indole has a molecular weight of 396.56 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-pentylphenyl)sulfonylpyrrolidin-3-yl]-1H-indole is sourced from PubChem (CID 24825391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).