tert-butyl 2-[[6-fluoro-1-[2-(4-methylphenyl)sulfonyloxyethyl]indol-3-yl]methyl]pyrrolidine-1-carboxylate

C27H33FN2O5S — CID 76571775

IUPACtert-butyl 2-[[6-fluoro-1-[2-(4-methylphenyl)sulfonyloxyethyl]indol-3-yl]methyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OCCn2cc(CC3CCCN3C(=O)OC(C)(C)C)c3ccc(F)cc32)cc1
InChIInChI=1S/C27H33FN2O5S/c1-19-7-10-23(11-8-19)36(32,33)34-15-14-29-18-20(24-12-9-21(28)17-25(24)29)16-22-6-5-13-30(22)26(31)35-27(2,3)4/h7-12,17-18,22H,5-6,13-16H2,1-4H3
InChIKeyVPTGKWUUXXNDBZ-UHFFFAOYSA-N
MW516.64 g/mol
LogP5.44
Rot. Bonds7

About tert-butyl 2-[[6-fluoro-1-[2-(4-methylphenyl)sulfonyloxyethyl]indol-3-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[6-fluoro-1-[2-(4-methylphenyl)sulfonyloxyethyl]indol-3-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 76571775) has the molecular formula C27H33FN2O5S and a molecular weight of 516.64 g/mol. Its IUPAC name is tert-butyl 2-[[6-fluoro-1-[2-(4-methylphenyl)sulfonyloxyethyl]indol-3-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[6-fluoro-1-[2-(4-methylphenyl)sulfonyloxyethyl]indol-3-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID76571775
Molecular FormulaC27H33FN2O5S
Molecular Weight516.64 g/mol
Exact Mass516.21
IUPAC Nametert-butyl 2-[[6-fluoro-1-[2-(4-methylphenyl)sulfonyloxyethyl]indol-3-yl]methyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OCCn2cc(CC3CCCN3C(=O)OC(C)(C)C)c3ccc(F)cc32)cc1
InChIInChI=1S/C27H33FN2O5S/c1-19-7-10-23(11-8-19)36(32,33)34-15-14-29-18-20(24-12-9-21(28)17-25(24)29)16-22-6-5-13-30(22)26(31)35-27(2,3)4/h7-12,17-18,22H,5-6,13-16H2,1-4H3
InChIKeyVPTGKWUUXXNDBZ-UHFFFAOYSA-N
XLogP5.44
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[6-fluoro-1-[2-(4-methylphenyl)sulfonyloxyethyl]indol-3-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[6-fluoro-1-[2-(4-methylphenyl)sulfonyloxyethyl]indol-3-yl]methyl]pyrrolidine-1-carboxylate (CID 76571775) is tert-butyl 2-[[6-fluoro-1-[2-(4-methylphenyl)sulfonyloxyethyl]indol-3-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[6-fluoro-1-[2-(4-methylphenyl)sulfonyloxyethyl]indol-3-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[6-fluoro-1-[2-(4-methylphenyl)sulfonyloxyethyl]indol-3-yl]methyl]pyrrolidine-1-carboxylate is Cc1ccc(S(=O)(=O)OCCn2cc(CC3CCCN3C(=O)OC(C)(C)C)c3ccc(F)cc32)cc1.
What is the InChIKey of tert-butyl 2-[[6-fluoro-1-[2-(4-methylphenyl)sulfonyloxyethyl]indol-3-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is VPTGKWUUXXNDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN2O5S/c1-19-7-10-23(11-8-19)36(32,33)34-15-14-29-18-20(24-12-9-21(28)17-25(24)29)16-22-6-5-13-30(22)26(31)35-27(2,3)4/h7-12,17-18,22H,5-6,13-16H2,1-4H3.
What are the key properties of tert-butyl 2-[[6-fluoro-1-[2-(4-methylphenyl)sulfonyloxyethyl]indol-3-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[6-fluoro-1-[2-(4-methylphenyl)sulfonyloxyethyl]indol-3-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 516.64 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[6-fluoro-1-[2-(4-methylphenyl)sulfonyloxyethyl]indol-3-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 76571775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).