1-[(1-tert-butylsulfonyl-5,5-dimethylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)indole

C22H30N4O2S — CID 118678018

IUPAC1-[(1-tert-butylsulfonyl-5,5-dimethylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)indole
SMILESCC1(C)CC(Cn2ccc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)C(C)(C)C
InChIInChI=1S/C22H30N4O2S/c1-21(2,3)29(27,28)26-15-16(11-22(26,4)5)14-25-9-8-18-10-17(6-7-20(18)25)19-12-23-24-13-19/h6-10,12-13,16H,11,14-15H2,1-5H3,(H,23,24)
InChIKeyAPOMYODGAFJIGK-UHFFFAOYSA-N
MW414.58 g/mol
LogP4.26
Rot. Bonds4

About 1-[(1-tert-butylsulfonyl-5,5-dimethylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)indole

1-[(1-tert-butylsulfonyl-5,5-dimethylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)indole (PubChem CID 118678018) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is 1-[(1-tert-butylsulfonyl-5,5-dimethylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)indole.

Molecular Properties

Compound Name1-[(1-tert-butylsulfonyl-5,5-dimethylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)indole
PubChem CID118678018
Molecular FormulaC22H30N4O2S
Molecular Weight414.58 g/mol
Exact Mass414.21
IUPAC Name1-[(1-tert-butylsulfonyl-5,5-dimethylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)indole
SMILESCC1(C)CC(Cn2ccc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)C(C)(C)C
InChIInChI=1S/C22H30N4O2S/c1-21(2,3)29(27,28)26-15-16(11-22(26,4)5)14-25-9-8-18-10-17(6-7-20(18)25)19-12-23-24-13-19/h6-10,12-13,16H,11,14-15H2,1-5H3,(H,23,24)
InChIKeyAPOMYODGAFJIGK-UHFFFAOYSA-N
XLogP4.26
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-tert-butylsulfonyl-5,5-dimethylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)indole?
The IUPAC name of 1-[(1-tert-butylsulfonyl-5,5-dimethylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)indole (CID 118678018) is 1-[(1-tert-butylsulfonyl-5,5-dimethylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)indole.
What is the SMILES notation for 1-[(1-tert-butylsulfonyl-5,5-dimethylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)indole?
The canonical SMILES for 1-[(1-tert-butylsulfonyl-5,5-dimethylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)indole is CC1(C)CC(Cn2ccc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)C(C)(C)C.
What is the InChIKey of 1-[(1-tert-butylsulfonyl-5,5-dimethylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)indole?
The InChIKey is APOMYODGAFJIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S/c1-21(2,3)29(27,28)26-15-16(11-22(26,4)5)14-25-9-8-18-10-17(6-7-20(18)25)19-12-23-24-13-19/h6-10,12-13,16H,11,14-15H2,1-5H3,(H,23,24).
What are the key properties of 1-[(1-tert-butylsulfonyl-5,5-dimethylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)indole?
1-[(1-tert-butylsulfonyl-5,5-dimethylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)indole has a molecular weight of 414.58 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-tert-butylsulfonyl-5,5-dimethylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)indole is sourced from PubChem (CID 118678018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).