tert-butyl N-[(2S)-1-(6-bromo-2,3-dihydroindol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[6-[2-(oxan-2-yl)pyrazol-3-yl]-2,3-dihydroindol-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C66H84BBrN8O10 — CID 160951788

IUPACtert-butyl N-[(2S)-1-(6-bromo-2,3-dihydroindol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[6-[2-(oxan-2-yl)pyrazol-3-yl]-2,3-dihydroindol-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCc2ccc(-c3ccnn3C3CCCCO3)cc21.CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCc2ccc(Br)cc21.CC1(C)OB(c2ccnn2C2CCCCO2)OC1(C)C
InChIInChI=1S/C30H36N4O4.C22H25BrN2O3.C14H23BN2O3/c1-30(2,3)38-29(36)32-24(19-21-9-5-4-6-10-21)28(35)33-17-15-22-12-13-23(20-26(22)33)25-14-16-31-34(25)27-11-7-8-18-37-27;1-22(2,3)28-21(27)24-18(13-15-7-5-4-6-8-15)20(26)25-12-11-16-9-10-17(23)14-19(16)25;1-13(2)14(3,4)20-15(19-13)11-8-9-16-17(11)12-7-5-6-10-18-12/h4-6,9-10,12-14,16,20,24,27H,7-8,11,15,17-19H2,1-3H3,(H,32,36);4-10,14,18H,11-13H2,1-3H3,(H,24,27);8-9,12H,5-7,10H2,1-4H3/t24-,27?;18-;/m00./s1
InChIKeySVVXBHWIGJFGEO-KNZGJOIBSA-N
MW1240.16 g/mol
LogP11.63
Rot. Bonds12

About tert-butyl N-[(2S)-1-(6-bromo-2,3-dihydroindol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[6-[2-(oxan-2-yl)pyrazol-3-yl]-2,3-dihydroindol-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

tert-butyl N-[(2S)-1-(6-bromo-2,3-dihydroindol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[6-[2-(oxan-2-yl)pyrazol-3-yl]-2,3-dihydroindol-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 160951788) has the molecular formula C66H84BBrN8O10 and a molecular weight of 1240.16 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(6-bromo-2,3-dihydroindol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[6-[2-(oxan-2-yl)pyrazol-3-yl]-2,3-dihydroindol-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(6-bromo-2,3-dihydroindol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[6-[2-(oxan-2-yl)pyrazol-3-yl]-2,3-dihydroindol-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID160951788
Molecular FormulaC66H84BBrN8O10
Molecular Weight1240.16 g/mol
Exact Mass1238.56
IUPAC Nametert-butyl N-[(2S)-1-(6-bromo-2,3-dihydroindol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[6-[2-(oxan-2-yl)pyrazol-3-yl]-2,3-dihydroindol-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCc2ccc(-c3ccnn3C3CCCCO3)cc21.CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCc2ccc(Br)cc21.CC1(C)OB(c2ccnn2C2CCCCO2)OC1(C)C
InChIInChI=1S/C30H36N4O4.C22H25BrN2O3.C14H23BN2O3/c1-30(2,3)38-29(36)32-24(19-21-9-5-4-6-10-21)28(35)33-17-15-22-12-13-23(20-26(22)33)25-14-16-31-34(25)27-11-7-8-18-37-27;1-22(2,3)28-21(27)24-18(13-15-7-5-4-6-8-15)20(26)25-12-11-16-9-10-17(23)14-19(16)25;1-13(2)14(3,4)20-15(19-13)11-8-9-16-17(11)12-7-5-6-10-18-12/h4-6,9-10,12-14,16,20,24,27H,7-8,11,15,17-19H2,1-3H3,(H,32,36);4-10,14,18H,11-13H2,1-3H3,(H,24,27);8-9,12H,5-7,10H2,1-4H3/t24-,27?;18-;/m00./s1
InChIKeySVVXBHWIGJFGEO-KNZGJOIBSA-N
XLogP11.63
TPSA189.84 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001240.16
LogP ≤ 511.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-1-(6-bromo-2,3-dihydroindol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[6-[2-(oxan-2-yl)pyrazol-3-yl]-2,3-dihydroindol-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole 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

(2S)-2-amino-3-phenyl-1-[6-(1H-pyrazol-5-yl)-2,3-dihydroindol-1-yl]propan-1-one;tert-butyl N-[(2S)-1-[6-[2-(oxan-2-yl)pyrazol-3-yl]-2,3-dihydroindol-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate;bis(2,2,2-trifluoroacetic acid)
CID 161912093
1-[(4-Bromophenyl)methyl]-1'-methylspiro[indole-3,2'-pyrrolidine]-2-one;1-[(4-bromophenyl)methyl]spiro[indole-3,2'-pyrrolidine]-2-one;1'-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,2'-pyrrolidine]-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 161159309
tert-butyl N-[(2S)-1-(6-bromo-2,3-dihydroindol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[6-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 161795102

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(6-bromo-2,3-dihydroindol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[6-[2-(oxan-2-yl)pyrazol-3-yl]-2,3-dihydroindol-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of tert-butyl N-[(2S)-1-(6-bromo-2,3-dihydroindol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[6-[2-(oxan-2-yl)pyrazol-3-yl]-2,3-dihydroindol-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 160951788) is tert-butyl N-[(2S)-1-(6-bromo-2,3-dihydroindol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[6-[2-(oxan-2-yl)pyrazol-3-yl]-2,3-dihydroindol-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for tert-butyl N-[(2S)-1-(6-bromo-2,3-dihydroindol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[6-[2-(oxan-2-yl)pyrazol-3-yl]-2,3-dihydroindol-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for tert-butyl N-[(2S)-1-(6-bromo-2,3-dihydroindol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[6-[2-(oxan-2-yl)pyrazol-3-yl]-2,3-dihydroindol-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCc2ccc(-c3ccnn3C3CCCCO3)cc21.CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCc2ccc(Br)cc21.CC1(C)OB(c2ccnn2C2CCCCO2)OC1(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-(6-bromo-2,3-dihydroindol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[6-[2-(oxan-2-yl)pyrazol-3-yl]-2,3-dihydroindol-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is SVVXBHWIGJFGEO-KNZGJOIBSA-N. The full InChI is InChI=1S/C30H36N4O4.C22H25BrN2O3.C14H23BN2O3/c1-30(2,3)38-29(36)32-24(19-21-9-5-4-6-10-21)28(35)33-17-15-22-12-13-23(20-26(22)33)25-14-16-31-34(25)27-11-7-8-18-37-27;1-22(2,3)28-21(27)24-18(13-15-7-5-4-6-8-15)20(26)25-12-11-16-9-10-17(23)14-19(16)25;1-13(2)14(3,4)20-15(19-13)11-8-9-16-17(11)12-7-5-6-10-18-12/h4-6,9-10,12-14,16,20,24,27H,7-8,11,15,17-19H2,1-3H3,(H,32,36);4-10,14,18H,11-13H2,1-3H3,(H,24,27);8-9,12H,5-7,10H2,1-4H3/t24-,27?;18-;/m00./s1.
What are the key properties of tert-butyl N-[(2S)-1-(6-bromo-2,3-dihydroindol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[6-[2-(oxan-2-yl)pyrazol-3-yl]-2,3-dihydroindol-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
tert-butyl N-[(2S)-1-(6-bromo-2,3-dihydroindol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[6-[2-(oxan-2-yl)pyrazol-3-yl]-2,3-dihydroindol-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 1240.16 g/mol, XLogP of 11.63, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(6-bromo-2,3-dihydroindol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[6-[2-(oxan-2-yl)pyrazol-3-yl]-2,3-dihydroindol-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 160951788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).