tert-butyl 3-[[3-[3-(thiophen-2-ylsulfanylamino)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate

C28H31N3O2S2 — CID 147605254

IUPACtert-butyl 3-[[3-[3-(thiophen-2-ylsulfanylamino)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CN2CCC(c3cccc(NSc4cccs4)c3)C2)c2ccccc21
InChIInChI=1S/C28H31N3O2S2/c1-28(2,3)33-27(32)31-19-22(24-10-4-5-11-25(24)31)18-30-14-13-21(17-30)20-8-6-9-23(16-20)29-35-26-12-7-15-34-26/h4-12,15-16,19,21,29H,13-14,17-18H2,1-3H3
InChIKeyGAXXFOBGBJGXDV-UHFFFAOYSA-N
MW505.71 g/mol
LogP7.59
Rot. Bonds6

About tert-butyl 3-[[3-[3-(thiophen-2-ylsulfanylamino)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate

tert-butyl 3-[[3-[3-(thiophen-2-ylsulfanylamino)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate (PubChem CID 147605254) has the molecular formula C28H31N3O2S2 and a molecular weight of 505.71 g/mol. Its IUPAC name is tert-butyl 3-[[3-[3-(thiophen-2-ylsulfanylamino)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-[3-(thiophen-2-ylsulfanylamino)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate
PubChem CID147605254
Molecular FormulaC28H31N3O2S2
Molecular Weight505.71 g/mol
Exact Mass505.19
IUPAC Nametert-butyl 3-[[3-[3-(thiophen-2-ylsulfanylamino)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CN2CCC(c3cccc(NSc4cccs4)c3)C2)c2ccccc21
InChIInChI=1S/C28H31N3O2S2/c1-28(2,3)33-27(32)31-19-22(24-10-4-5-11-25(24)31)18-30-14-13-21(17-30)20-8-6-9-23(16-20)29-35-26-12-7-15-34-26/h4-12,15-16,19,21,29H,13-14,17-18H2,1-3H3
InChIKeyGAXXFOBGBJGXDV-UHFFFAOYSA-N
XLogP7.59
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.71
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-[3-(thiophen-2-ylsulfanylamino)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3-[3-(thiophen-2-ylsulfanylamino)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate (CID 147605254) is tert-butyl 3-[[3-[3-(thiophen-2-ylsulfanylamino)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-[3-(thiophen-2-ylsulfanylamino)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-[3-(thiophen-2-ylsulfanylamino)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(CN2CCC(c3cccc(NSc4cccs4)c3)C2)c2ccccc21.
What is the InChIKey of tert-butyl 3-[[3-[3-(thiophen-2-ylsulfanylamino)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate?
The InChIKey is GAXXFOBGBJGXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2S2/c1-28(2,3)33-27(32)31-19-22(24-10-4-5-11-25(24)31)18-30-14-13-21(17-30)20-8-6-9-23(16-20)29-35-26-12-7-15-34-26/h4-12,15-16,19,21,29H,13-14,17-18H2,1-3H3.
What are the key properties of tert-butyl 3-[[3-[3-(thiophen-2-ylsulfanylamino)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate?
tert-butyl 3-[[3-[3-(thiophen-2-ylsulfanylamino)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate has a molecular weight of 505.71 g/mol, XLogP of 7.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-[3-(thiophen-2-ylsulfanylamino)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 147605254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).