1-[[(3S,5S)-1-(benzenesulfonyl)-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole

C23H24N4O2S — CID 118678032

IUPAC1-[[(3S,5S)-1-(benzenesulfonyl)-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole
SMILESC[C@H]1C[C@@H](Cn2ccc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H24N4O2S/c1-17-11-18(16-27(17)30(28,29)22-5-3-2-4-6-22)15-26-10-9-20-12-19(7-8-23(20)26)21-13-24-25-14-21/h2-10,12-14,17-18H,11,15-16H2,1H3,(H,24,25)/t17-,18-/m0/s1
InChIKeyFCWCWCNSUHEMHB-ROUUACIJSA-N
MW420.54 g/mol
LogP4.13
Rot. Bonds5

About 1-[[(3S,5S)-1-(benzenesulfonyl)-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole

1-[[(3S,5S)-1-(benzenesulfonyl)-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole (PubChem CID 118678032) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is 1-[[(3S,5S)-1-(benzenesulfonyl)-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole.

Molecular Properties

Compound Name1-[[(3S,5S)-1-(benzenesulfonyl)-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole
PubChem CID118678032
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name1-[[(3S,5S)-1-(benzenesulfonyl)-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole
SMILESC[C@H]1C[C@@H](Cn2ccc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H24N4O2S/c1-17-11-18(16-27(17)30(28,29)22-5-3-2-4-6-22)15-26-10-9-20-12-19(7-8-23(20)26)21-13-24-25-14-21/h2-10,12-14,17-18H,11,15-16H2,1H3,(H,24,25)/t17-,18-/m0/s1
InChIKeyFCWCWCNSUHEMHB-ROUUACIJSA-N
XLogP4.13
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 118678062
1-[(5-methyl-1-propan-2-ylsulfonylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)indole
CID 118683137
1-[[(3S,5R)-1-(benzenesulfonyl)-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole
CID 118674389
1-[[1-[(4-fluorophenyl)methylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole
CID 118683133
1-[[(3S,5R)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine
CID 118676757
1-[[(5S)-5-methyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine
CID 118681856
1-[(2S,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 118354805
1-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 118354823
3-[[2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 118685768
1-[[5,5-dimethyl-1-(3-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole
CID 118683163
1-[[(5S)-1-(benzenesulfonyl)-5-methylpyrrolidin-3-yl]methyl]-5-pyrazolidin-4-ylindole
CID 134823383
3-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 118676675

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,5S)-1-(benzenesulfonyl)-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole?
The IUPAC name of 1-[[(3S,5S)-1-(benzenesulfonyl)-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole (CID 118678032) is 1-[[(3S,5S)-1-(benzenesulfonyl)-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole.
What is the SMILES notation for 1-[[(3S,5S)-1-(benzenesulfonyl)-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole?
The canonical SMILES for 1-[[(3S,5S)-1-(benzenesulfonyl)-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole is C[C@H]1C[C@@H](Cn2ccc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[[(3S,5S)-1-(benzenesulfonyl)-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole?
The InChIKey is FCWCWCNSUHEMHB-ROUUACIJSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-17-11-18(16-27(17)30(28,29)22-5-3-2-4-6-22)15-26-10-9-20-12-19(7-8-23(20)26)21-13-24-25-14-21/h2-10,12-14,17-18H,11,15-16H2,1H3,(H,24,25)/t17-,18-/m0/s1.
What are the key properties of 1-[[(3S,5S)-1-(benzenesulfonyl)-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole?
1-[[(3S,5S)-1-(benzenesulfonyl)-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole has a molecular weight of 420.54 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,5S)-1-(benzenesulfonyl)-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole is sourced from PubChem (CID 118678032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).