tert-butyl 3-[[3-[3-(methanesulfonamido)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate

C25H31N3O4S — CID 155250811

IUPACtert-butyl 3-[[3-[3-(methanesulfonamido)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CN2CCC(c3cccc(NS(C)(=O)=O)c3)C2)c2ccccc21
InChIInChI=1S/C25H31N3O4S/c1-25(2,3)32-24(29)28-17-20(22-10-5-6-11-23(22)28)16-27-13-12-19(15-27)18-8-7-9-21(14-18)26-33(4,30)31/h5-11,14,17,19,26H,12-13,15-16H2,1-4H3
InChIKeyWYPYAOBYZSWRPS-UHFFFAOYSA-N
MW469.61 g/mol
LogP4.79
Rot. Bonds5

About tert-butyl 3-[[3-[3-(methanesulfonamido)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate

tert-butyl 3-[[3-[3-(methanesulfonamido)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate (PubChem CID 155250811) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is tert-butyl 3-[[3-[3-(methanesulfonamido)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-[3-(methanesulfonamido)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate
PubChem CID155250811
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Nametert-butyl 3-[[3-[3-(methanesulfonamido)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CN2CCC(c3cccc(NS(C)(=O)=O)c3)C2)c2ccccc21
InChIInChI=1S/C25H31N3O4S/c1-25(2,3)32-24(29)28-17-20(22-10-5-6-11-23(22)28)16-27-13-12-19(15-27)18-8-7-9-21(14-18)26-33(4,30)31/h5-11,14,17,19,26H,12-13,15-16H2,1-4H3
InChIKeyWYPYAOBYZSWRPS-UHFFFAOYSA-N
XLogP4.79
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-[3-(methanesulfonamido)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3-[3-(methanesulfonamido)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate (CID 155250811) is tert-butyl 3-[[3-[3-(methanesulfonamido)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-[3-(methanesulfonamido)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-[3-(methanesulfonamido)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(CN2CCC(c3cccc(NS(C)(=O)=O)c3)C2)c2ccccc21.
What is the InChIKey of tert-butyl 3-[[3-[3-(methanesulfonamido)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate?
The InChIKey is WYPYAOBYZSWRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-25(2,3)32-24(29)28-17-20(22-10-5-6-11-23(22)28)16-27-13-12-19(15-27)18-8-7-9-21(14-18)26-33(4,30)31/h5-11,14,17,19,26H,12-13,15-16H2,1-4H3.
What are the key properties of tert-butyl 3-[[3-[3-(methanesulfonamido)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate?
tert-butyl 3-[[3-[3-(methanesulfonamido)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate has a molecular weight of 469.61 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-[3-(methanesulfonamido)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 155250811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).