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

C26H33N3O4S — CID 155250792

IUPACtert-butyl 3-[[3-[3-(ethylsulfonylamino)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate
SMILESCCS(=O)(=O)Nc1cccc(C2CCN(Cc3cn(C(=O)OC(C)(C)C)c4ccccc34)C2)c1
InChIInChI=1S/C26H33N3O4S/c1-5-34(31,32)27-22-10-8-9-19(15-22)20-13-14-28(16-20)17-21-18-29(25(30)33-26(2,3)4)24-12-7-6-11-23(21)24/h6-12,15,18,20,27H,5,13-14,16-17H2,1-4H3
InChIKeyOPMNEBIZCYNTOZ-UHFFFAOYSA-N
MW483.63 g/mol
LogP5.18
Rot. Bonds6

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

tert-butyl 3-[[3-[3-(ethylsulfonylamino)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate (PubChem CID 155250792) has the molecular formula C26H33N3O4S and a molecular weight of 483.63 g/mol. Its IUPAC name is tert-butyl 3-[[3-[3-(ethylsulfonylamino)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-[3-(ethylsulfonylamino)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate
PubChem CID155250792
Molecular FormulaC26H33N3O4S
Molecular Weight483.63 g/mol
Exact Mass483.22
IUPAC Nametert-butyl 3-[[3-[3-(ethylsulfonylamino)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate
SMILESCCS(=O)(=O)Nc1cccc(C2CCN(Cc3cn(C(=O)OC(C)(C)C)c4ccccc34)C2)c1
InChIInChI=1S/C26H33N3O4S/c1-5-34(31,32)27-22-10-8-9-19(15-22)20-13-14-28(16-20)17-21-18-29(25(30)33-26(2,3)4)24-12-7-6-11-23(21)24/h6-12,15,18,20,27H,5,13-14,16-17H2,1-4H3
InChIKeyOPMNEBIZCYNTOZ-UHFFFAOYSA-N
XLogP5.18
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.63
LogP ≤ 55.18
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-(ethylsulfonylamino)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3-[3-(ethylsulfonylamino)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate (CID 155250792) is tert-butyl 3-[[3-[3-(ethylsulfonylamino)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-[3-(ethylsulfonylamino)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-[3-(ethylsulfonylamino)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate is CCS(=O)(=O)Nc1cccc(C2CCN(Cc3cn(C(=O)OC(C)(C)C)c4ccccc34)C2)c1.
What is the InChIKey of tert-butyl 3-[[3-[3-(ethylsulfonylamino)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate?
The InChIKey is OPMNEBIZCYNTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4S/c1-5-34(31,32)27-22-10-8-9-19(15-22)20-13-14-28(16-20)17-21-18-29(25(30)33-26(2,3)4)24-12-7-6-11-23(21)24/h6-12,15,18,20,27H,5,13-14,16-17H2,1-4H3.
What are the key properties of tert-butyl 3-[[3-[3-(ethylsulfonylamino)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate?
tert-butyl 3-[[3-[3-(ethylsulfonylamino)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate has a molecular weight of 483.63 g/mol, XLogP of 5.18, 6 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-(ethylsulfonylamino)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 155250792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).