tert-butyl (2R,3S)-7-chloro-2-phenyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-2,3-dihydroindole-1-carboxylate

C28H37ClN2O3 — CID 101469208

IUPACtert-butyl (2R,3S)-7-chloro-2-phenyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2c(Cl)cccc2[C@H](ON2C(C)(C)CCCC2(C)C)[C@H]1c1ccccc1
InChIInChI=1S/C28H37ClN2O3/c1-26(2,3)33-25(32)30-22(19-13-9-8-10-14-19)24(20-15-11-16-21(29)23(20)30)34-31-27(4,5)17-12-18-28(31,6)7/h8-11,13-16,22,24H,12,17-18H2,1-7H3/t22-,24+/m1/s1
InChIKeyJENQTNVQKZTPBC-VWNXMTODSA-N
MW485.07 g/mol
LogP7.85
Rot. Bonds3

About tert-butyl (2R,3S)-7-chloro-2-phenyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-2,3-dihydroindole-1-carboxylate

tert-butyl (2R,3S)-7-chloro-2-phenyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-2,3-dihydroindole-1-carboxylate (PubChem CID 101469208) has the molecular formula C28H37ClN2O3 and a molecular weight of 485.07 g/mol. Its IUPAC name is tert-butyl (2R,3S)-7-chloro-2-phenyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-7-chloro-2-phenyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-2,3-dihydroindole-1-carboxylate
PubChem CID101469208
Molecular FormulaC28H37ClN2O3
Molecular Weight485.07 g/mol
Exact Mass484.25
IUPAC Nametert-butyl (2R,3S)-7-chloro-2-phenyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2c(Cl)cccc2[C@H](ON2C(C)(C)CCCC2(C)C)[C@H]1c1ccccc1
InChIInChI=1S/C28H37ClN2O3/c1-26(2,3)33-25(32)30-22(19-13-9-8-10-14-19)24(20-15-11-16-21(29)23(20)30)34-31-27(4,5)17-12-18-28(31,6)7/h8-11,13-16,22,24H,12,17-18H2,1-7H3/t22-,24+/m1/s1
InChIKeyJENQTNVQKZTPBC-VWNXMTODSA-N
XLogP7.85
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.07
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-7-chloro-2-phenyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-7-chloro-2-phenyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-2,3-dihydroindole-1-carboxylate (CID 101469208) is tert-butyl (2R,3S)-7-chloro-2-phenyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-7-chloro-2-phenyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-7-chloro-2-phenyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1c2c(Cl)cccc2[C@H](ON2C(C)(C)CCCC2(C)C)[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl (2R,3S)-7-chloro-2-phenyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-2,3-dihydroindole-1-carboxylate?
The InChIKey is JENQTNVQKZTPBC-VWNXMTODSA-N. The full InChI is InChI=1S/C28H37ClN2O3/c1-26(2,3)33-25(32)30-22(19-13-9-8-10-14-19)24(20-15-11-16-21(29)23(20)30)34-31-27(4,5)17-12-18-28(31,6)7/h8-11,13-16,22,24H,12,17-18H2,1-7H3/t22-,24+/m1/s1.
What are the key properties of tert-butyl (2R,3S)-7-chloro-2-phenyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-2,3-dihydroindole-1-carboxylate?
tert-butyl (2R,3S)-7-chloro-2-phenyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-2,3-dihydroindole-1-carboxylate has a molecular weight of 485.07 g/mol, XLogP of 7.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-7-chloro-2-phenyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 101469208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).