1-[[1-[(2-fluorophenyl)methylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole;1-[[1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole;1-[[1-[(3-isocyanophenyl)methylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole;4-[[2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylmethyl]benzonitrile

C97H98F2N18O8S4 — CID 159703936

IUPAC1-[[1-[(2-fluorophenyl)methylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole;1-[[1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole;1-[[1-[(3-isocyanophenyl)methylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole;4-[[2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
SMILESCC1CC(Cn2ccc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)Cc1ccc(C#N)cc1.CC1CC(Cn2ccc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)Cc1ccccc1F.CC1CC(Cn2ccc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1ccc(F)cc1.[C-]#[N+]c1cccc(CS(=O)(=O)N2CC(Cn3ccc4cc(-c5cn[nH]c5)ccc43)CC2C)c1
InChIInChI=1S/2C25H25N5O2S.C24H25FN4O2S.C23H23FN4O2S/c1-18-10-20(16-30(18)33(31,32)17-19-4-3-5-24(11-19)26-2)15-29-9-8-22-12-21(6-7-25(22)29)23-13-27-28-14-23;1-18-10-21(16-30(18)33(31,32)17-20-4-2-19(12-26)3-5-20)15-29-9-8-23-11-22(6-7-25(23)29)24-13-27-28-14-24;1-17-10-18(15-29(17)32(30,31)16-21-4-2-3-5-23(21)25)14-28-9-8-20-11-19(6-7-24(20)28)22-12-26-27-13-22;1-16-10-17(15-28(16)31(29,30)22-5-3-21(24)4-6-22)14-27-9-8-19-11-18(2-7-23(19)27)20-12-25-26-13-20/h3-9,11-14,18,20H,10,15-17H2,1H3,(H,27,28);2-9,11,13-14,18,21H,10,15-17H2,1H3,(H,27,28);2-9,11-13,17-18H,10,14-16H2,1H3,(H,26,27);2-9,11-13,16-17H,10,14-15H2,1H3,(H,25,26)
InChIKeyMXYYMEVIKROXIR-UHFFFAOYSA-N
MW1810.23 g/mol
LogP17.65
Rot. Bonds23

About 1-[[1-[(2-fluorophenyl)methylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole;1-[[1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole;1-[[1-[(3-isocyanophenyl)methylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole;4-[[2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylmethyl]benzonitrile

1-[[1-[(2-fluorophenyl)methylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole;1-[[1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole;1-[[1-[(3-isocyanophenyl)methylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole;4-[[2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylmethyl]benzonitrile (PubChem CID 159703936) has the molecular formula C97H98F2N18O8S4 and a molecular weight of 1810.23 g/mol. Its IUPAC name is 1-[[1-[(2-fluorophenyl)methylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole;1-[[1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole;1-[[1-[(3-isocyanophenyl)methylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole;4-[[2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name1-[[1-[(2-fluorophenyl)methylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole;1-[[1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole;1-[[1-[(3-isocyanophenyl)methylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole;4-[[2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
PubChem CID159703936
Molecular FormulaC97H98F2N18O8S4
Molecular Weight1810.23 g/mol
Exact Mass1808.67
IUPAC Name1-[[1-[(2-fluorophenyl)methylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole;1-[[1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole;1-[[1-[(3-isocyanophenyl)methylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole;4-[[2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
SMILESCC1CC(Cn2ccc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)Cc1ccc(C#N)cc1.CC1CC(Cn2ccc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)Cc1ccccc1F.CC1CC(Cn2ccc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1ccc(F)cc1.[C-]#[N+]c1cccc(CS(=O)(=O)N2CC(Cn3ccc4cc(-c5cn[nH]c5)ccc43)CC2C)c1
InChIInChI=1S/2C25H25N5O2S.C24H25FN4O2S.C23H23FN4O2S/c1-18-10-20(16-30(18)33(31,32)17-19-4-3-5-24(11-19)26-2)15-29-9-8-22-12-21(6-7-25(22)29)23-13-27-28-14-23;1-18-10-21(16-30(18)33(31,32)17-20-4-2-19(12-26)3-5-20)15-29-9-8-23-11-22(6-7-25(23)29)24-13-27-28-14-24;1-17-10-18(15-29(17)32(30,31)16-21-4-2-3-5-23(21)25)14-28-9-8-20-11-19(6-7-24(20)28)22-12-26-27-13-22;1-16-10-17(15-28(16)31(29,30)22-5-3-21(24)4-6-22)14-27-9-8-19-11-18(2-7-23(19)27)20-12-25-26-13-20/h3-9,11-14,18,20H,10,15-17H2,1H3,(H,27,28);2-9,11,13-14,18,21H,10,15-17H2,1H3,(H,27,28);2-9,11-13,17-18H,10,14-16H2,1H3,(H,26,27);2-9,11-13,16-17H,10,14-15H2,1H3,(H,25,26)
InChIKeyMXYYMEVIKROXIR-UHFFFAOYSA-N
XLogP17.65
TPSA312.11 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001810.23
LogP ≤ 517.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 1-[[1-[(2-fluorophenyl)methylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole;1-[[1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole;1-[[1-[(3-isocyanophenyl)methylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole;4-[[2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylmethyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2-fluorophenyl)methylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole;1-[[1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole;1-[[1-[(3-isocyanophenyl)methylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole;4-[[2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylmethyl]benzonitrile?
The IUPAC name of 1-[[1-[(2-fluorophenyl)methylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole;1-[[1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole;1-[[1-[(3-isocyanophenyl)methylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole;4-[[2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylmethyl]benzonitrile (CID 159703936) is 1-[[1-[(2-fluorophenyl)methylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole;1-[[1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole;1-[[1-[(3-isocyanophenyl)methylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole;4-[[2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylmethyl]benzonitrile.
What is the SMILES notation for 1-[[1-[(2-fluorophenyl)methylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole;1-[[1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole;1-[[1-[(3-isocyanophenyl)methylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole;4-[[2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylmethyl]benzonitrile?
The canonical SMILES for 1-[[1-[(2-fluorophenyl)methylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole;1-[[1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole;1-[[1-[(3-isocyanophenyl)methylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole;4-[[2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylmethyl]benzonitrile is CC1CC(Cn2ccc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)Cc1ccc(C#N)cc1.CC1CC(Cn2ccc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)Cc1ccccc1F.CC1CC(Cn2ccc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1ccc(F)cc1.[C-]#[N+]c1cccc(CS(=O)(=O)N2CC(Cn3ccc4cc(-c5cn[nH]c5)ccc43)CC2C)c1.
What is the InChIKey of 1-[[1-[(2-fluorophenyl)methylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole;1-[[1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole;1-[[1-[(3-isocyanophenyl)methylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole;4-[[2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylmethyl]benzonitrile?
The InChIKey is MXYYMEVIKROXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H25N5O2S.C24H25FN4O2S.C23H23FN4O2S/c1-18-10-20(16-30(18)33(31,32)17-19-4-3-5-24(11-19)26-2)15-29-9-8-22-12-21(6-7-25(22)29)23-13-27-28-14-23;1-18-10-21(16-30(18)33(31,32)17-20-4-2-19(12-26)3-5-20)15-29-9-8-23-11-22(6-7-25(23)29)24-13-27-28-14-24;1-17-10-18(15-29(17)32(30,31)16-21-4-2-3-5-23(21)25)14-28-9-8-20-11-19(6-7-24(20)28)22-12-26-27-13-22;1-16-10-17(15-28(16)31(29,30)22-5-3-21(24)4-6-22)14-27-9-8-19-11-18(2-7-23(19)27)20-12-25-26-13-20/h3-9,11-14,18,20H,10,15-17H2,1H3,(H,27,28);2-9,11,13-14,18,21H,10,15-17H2,1H3,(H,27,28);2-9,11-13,17-18H,10,14-16H2,1H3,(H,26,27);2-9,11-13,16-17H,10,14-15H2,1H3,(H,25,26).
What are the key properties of 1-[[1-[(2-fluorophenyl)methylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole;1-[[1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole;1-[[1-[(3-isocyanophenyl)methylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole;4-[[2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylmethyl]benzonitrile?
1-[[1-[(2-fluorophenyl)methylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole;1-[[1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole;1-[[1-[(3-isocyanophenyl)methylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole;4-[[2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylmethyl]benzonitrile has a molecular weight of 1810.23 g/mol, XLogP of 17.65, 23 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(2-fluorophenyl)methylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole;1-[[1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole;1-[[1-[(3-isocyanophenyl)methylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole;4-[[2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylmethyl]benzonitrile is sourced from PubChem (CID 159703936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).