1-[[1-(benzenesulfonyl)-5,5-dimethylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indole

C29H34N4O3S — CID 118678069

IUPAC1-[[1-(benzenesulfonyl)-5,5-dimethylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indole
SMILESCC1(C)CC(Cn2ccc3cc(-c4cnn(C5CCCCO5)c4)ccc32)CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H34N4O3S/c1-29(2)17-22(20-33(29)37(34,35)26-8-4-3-5-9-26)19-31-14-13-24-16-23(11-12-27(24)31)25-18-30-32(21-25)28-10-6-7-15-36-28/h3-5,8-9,11-14,16,18,21-22,28H,6-7,10,15,17,19-20H2,1-2H3
InChIKeySAHXHSUURCZWHK-UHFFFAOYSA-N
MW518.68 g/mol
LogP5.69
Rot. Bonds6

About 1-[[1-(benzenesulfonyl)-5,5-dimethylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indole

1-[[1-(benzenesulfonyl)-5,5-dimethylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indole (PubChem CID 118678069) has the molecular formula C29H34N4O3S and a molecular weight of 518.68 g/mol. Its IUPAC name is 1-[[1-(benzenesulfonyl)-5,5-dimethylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indole.

Molecular Properties

Compound Name1-[[1-(benzenesulfonyl)-5,5-dimethylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indole
PubChem CID118678069
Molecular FormulaC29H34N4O3S
Molecular Weight518.68 g/mol
Exact Mass518.24
IUPAC Name1-[[1-(benzenesulfonyl)-5,5-dimethylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indole
SMILESCC1(C)CC(Cn2ccc3cc(-c4cnn(C5CCCCO5)c4)ccc32)CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H34N4O3S/c1-29(2)17-22(20-33(29)37(34,35)26-8-4-3-5-9-26)19-31-14-13-24-16-23(11-12-27(24)31)25-18-30-32(21-25)28-10-6-7-15-36-28/h3-5,8-9,11-14,16,18,21-22,28H,6-7,10,15,17,19-20H2,1-2H3
InChIKeySAHXHSUURCZWHK-UHFFFAOYSA-N
XLogP5.69
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.68
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[[1-(benzenesulfonyl)-5,5-dimethylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indole with MolForge

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Related Compounds

1-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indole
CID 118678071
benzyl 3-[[5-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 118354912
5-[1-(oxan-2-yl)pyrazol-4-yl]-1-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]methyl]indole
CID 118678040
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indazole
CID 118674568
N-(2-methylpropyl)-3-[[5-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]methyl]pyrrolidine-1-carboxamide
CID 118354891
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]benzimidazole
CID 118674361
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine
CID 118676683
1-[(1-benzyl-5,5-dimethylpyrrolidin-3-yl)methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine
CID 118676619
[2-[[5-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-phenylmethanone
CID 118353268
1-[[(3S,5S)-1-(benzenesulfonyl)-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole
CID 118678032
1-[(1-tert-butylsulfonyl-5,5-dimethylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)indole
CID 118678018
5-[1-(oxan-2-yl)pyrazol-4-yl]-1-(piperidin-4-ylmethyl)pyrrolo[3,2-b]pyridine
CID 118676597

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(benzenesulfonyl)-5,5-dimethylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indole?
The IUPAC name of 1-[[1-(benzenesulfonyl)-5,5-dimethylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indole (CID 118678069) is 1-[[1-(benzenesulfonyl)-5,5-dimethylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indole.
What is the SMILES notation for 1-[[1-(benzenesulfonyl)-5,5-dimethylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indole?
The canonical SMILES for 1-[[1-(benzenesulfonyl)-5,5-dimethylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indole is CC1(C)CC(Cn2ccc3cc(-c4cnn(C5CCCCO5)c4)ccc32)CN1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[[1-(benzenesulfonyl)-5,5-dimethylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indole?
The InChIKey is SAHXHSUURCZWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3S/c1-29(2)17-22(20-33(29)37(34,35)26-8-4-3-5-9-26)19-31-14-13-24-16-23(11-12-27(24)31)25-18-30-32(21-25)28-10-6-7-15-36-28/h3-5,8-9,11-14,16,18,21-22,28H,6-7,10,15,17,19-20H2,1-2H3.
What are the key properties of 1-[[1-(benzenesulfonyl)-5,5-dimethylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indole?
1-[[1-(benzenesulfonyl)-5,5-dimethylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indole has a molecular weight of 518.68 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(benzenesulfonyl)-5,5-dimethylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indole is sourced from PubChem (CID 118678069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).