tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydrophenanthren-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate

C37H43BN2O4 — CID 160721791

IUPACtert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydrophenanthren-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc4c(c3)CCc3cc(B5OC(C)(C)C(C)(C)O5)ccc3-4)cc2C1
InChIInChI=1S/C37H43BN2O4/c1-35(2,3)42-34(41)40-18-8-9-33(40)32-22-27-20-24(13-17-31(27)39-32)23-12-15-29-25(19-23)10-11-26-21-28(14-16-30(26)29)38-43-36(4,5)37(6,7)44-38/h12-17,19-21,33H,8-11,18,22H2,1-7H3/t33-/m0/s1
InChIKeyRCYCJNTVEJQKPU-XIFFEERXSA-N
MW590.57 g/mol
LogP7.45
Rot. Bonds3

About tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydrophenanthren-2-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)-9,10-dihydrophenanthren-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 160721791) has the molecular formula C37H43BN2O4 and a molecular weight of 590.57 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydrophenanthren-2-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)-9,10-dihydrophenanthren-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate
PubChem CID160721791
Molecular FormulaC37H43BN2O4
Molecular Weight590.57 g/mol
Exact Mass590.33
IUPAC Nametert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydrophenanthren-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc4c(c3)CCc3cc(B5OC(C)(C)C(C)(C)O5)ccc3-4)cc2C1
InChIInChI=1S/C37H43BN2O4/c1-35(2,3)42-34(41)40-18-8-9-33(40)32-22-27-20-24(13-17-31(27)39-32)23-12-15-29-25(19-23)10-11-26-21-28(14-16-30(26)29)38-43-36(4,5)37(6,7)44-38/h12-17,19-21,33H,8-11,18,22H2,1-7H3/t33-/m0/s1
InChIKeyRCYCJNTVEJQKPU-XIFFEERXSA-N
XLogP7.45
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.57
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydrophenanthren-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (6S)-6-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 160502390
tert-butyl (2S,4S)-4-fluoro-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate
CID 157256603
tert-butyl (2S)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate
CID 58315987
tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate
CID 58498649
tert-butyl (1R,3S,5R)-3-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58498703
[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid
CID 58498797
[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid
CID 58498813
tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate
CID 58498824
2-[(2S)-pyrrolidin-2-yl]-5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indole
CID 58498927
2-[(2S)-pyrrolidin-2-yl]-5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indole
CID 58501731
tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1,3lambda2-benzazastannol-2-yl]pyrrolidine-1-carboxylate
CID 144506362
tert-butyl (2S,3aS,7aS)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 157866594

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)-9,10-dihydrophenanthren-2-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)-9,10-dihydrophenanthren-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate (CID 160721791) is tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydrophenanthren-2-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)-9,10-dihydrophenanthren-2-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)-9,10-dihydrophenanthren-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc4c(c3)CCc3cc(B5OC(C)(C)C(C)(C)O5)ccc3-4)cc2C1.
What is the InChIKey of tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydrophenanthren-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is RCYCJNTVEJQKPU-XIFFEERXSA-N. The full InChI is InChI=1S/C37H43BN2O4/c1-35(2,3)42-34(41)40-18-8-9-33(40)32-22-27-20-24(13-17-31(27)39-32)23-12-15-29-25(19-23)10-11-26-21-28(14-16-30(26)29)38-43-36(4,5)37(6,7)44-38/h12-17,19-21,33H,8-11,18,22H2,1-7H3/t33-/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)-9,10-dihydrophenanthren-2-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)-9,10-dihydrophenanthren-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 590.57 g/mol, XLogP of 7.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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)-9,10-dihydrophenanthren-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 160721791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).