tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-3-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate

C35H39BN2O4S — CID 157155551

IUPACtert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-3-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc4c(c3)sc3cc(B5OC(C)(C)C(C)(C)O5)ccc34)cc2C1
InChIInChI=1S/C35H39BN2O4S/c1-33(2,3)40-32(39)38-16-8-9-29(38)28-18-23-17-21(11-15-27(23)37-28)22-10-13-25-26-14-12-24(20-31(26)43-30(25)19-22)36-41-34(4,5)35(6,7)42-36/h10-15,17,19-20,29H,8-9,16,18H2,1-7H3/t29-/m0/s1
InChIKeyCGWJZWORQPWGIF-LJAQVGFWSA-N
MW594.59 g/mol
LogP8.05
Rot. Bonds3

About tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-3-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-3-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 157155551) has the molecular formula C35H39BN2O4S and a molecular weight of 594.59 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-3-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-3-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate
PubChem CID157155551
Molecular FormulaC35H39BN2O4S
Molecular Weight594.59 g/mol
Exact Mass594.27
IUPAC Nametert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-3-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc4c(c3)sc3cc(B5OC(C)(C)C(C)(C)O5)ccc34)cc2C1
InChIInChI=1S/C35H39BN2O4S/c1-33(2,3)40-32(39)38-16-8-9-29(38)28-18-23-17-21(11-15-27(23)37-28)22-10-13-25-26-14-12-24(20-31(26)43-30(25)19-22)36-41-34(4,5)35(6,7)42-36/h10-15,17,19-20,29H,8-9,16,18H2,1-7H3/t29-/m0/s1
InChIKeyCGWJZWORQPWGIF-LJAQVGFWSA-N
XLogP8.05
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.59
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-3-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-3-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate (CID 157155551) is tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-3-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-3-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-3-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc4c(c3)sc3cc(B5OC(C)(C)C(C)(C)O5)ccc34)cc2C1.
What is the InChIKey of tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-3-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is CGWJZWORQPWGIF-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H39BN2O4S/c1-33(2,3)40-32(39)38-16-8-9-29(38)28-18-23-17-21(11-15-27(23)37-28)22-10-13-25-26-14-12-24(20-31(26)43-30(25)19-22)36-41-34(4,5)35(6,7)42-36/h10-15,17,19-20,29H,8-9,16,18H2,1-7H3/t29-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-3-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-3-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 594.59 g/mol, XLogP of 8.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-3-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 157155551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).