1-[[5,5-dimethyl-1-(3-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole

C25H28N4O4S2 — CID 118683163

IUPAC1-[[5,5-dimethyl-1-(3-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole
SMILESCC1(C)CC(Cn2ccc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C25H28N4O4S2/c1-25(2)13-18(17-29(25)35(32,33)23-6-4-5-22(12-23)34(3,30)31)16-28-10-9-20-11-19(7-8-24(20)28)21-14-26-27-15-21/h4-12,14-15,18H,13,16-17H2,1-3H3,(H,26,27)
InChIKeyIOSGQEPTXKWEOJ-UHFFFAOYSA-N
MW512.66 g/mol
LogP3.92
Rot. Bonds6

About 1-[[5,5-dimethyl-1-(3-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole

1-[[5,5-dimethyl-1-(3-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole (PubChem CID 118683163) has the molecular formula C25H28N4O4S2 and a molecular weight of 512.66 g/mol. Its IUPAC name is 1-[[5,5-dimethyl-1-(3-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole.

Molecular Properties

Compound Name1-[[5,5-dimethyl-1-(3-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole
PubChem CID118683163
Molecular FormulaC25H28N4O4S2
Molecular Weight512.66 g/mol
Exact Mass512.16
IUPAC Name1-[[5,5-dimethyl-1-(3-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole
SMILESCC1(C)CC(Cn2ccc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C25H28N4O4S2/c1-25(2)13-18(17-29(25)35(32,33)23-6-4-5-22(12-23)34(3,30)31)16-28-10-9-20-11-19(7-8-24(20)28)21-14-26-27-15-21/h4-12,14-15,18H,13,16-17H2,1-3H3,(H,26,27)
InChIKeyIOSGQEPTXKWEOJ-UHFFFAOYSA-N
XLogP3.92
TPSA105.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.66
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5,5-dimethyl-1-(3-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole?
The IUPAC name of 1-[[5,5-dimethyl-1-(3-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole (CID 118683163) is 1-[[5,5-dimethyl-1-(3-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole.
What is the SMILES notation for 1-[[5,5-dimethyl-1-(3-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole?
The canonical SMILES for 1-[[5,5-dimethyl-1-(3-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole is CC1(C)CC(Cn2ccc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 1-[[5,5-dimethyl-1-(3-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole?
The InChIKey is IOSGQEPTXKWEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S2/c1-25(2)13-18(17-29(25)35(32,33)23-6-4-5-22(12-23)34(3,30)31)16-28-10-9-20-11-19(7-8-24(20)28)21-14-26-27-15-21/h4-12,14-15,18H,13,16-17H2,1-3H3,(H,26,27).
What are the key properties of 1-[[5,5-dimethyl-1-(3-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole?
1-[[5,5-dimethyl-1-(3-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole has a molecular weight of 512.66 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5,5-dimethyl-1-(3-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole is sourced from PubChem (CID 118683163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).