tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]carbamate;tert-butyl N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]carbamate

C42H48BF3N6O6 — CID 175753515

IUPACtert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]carbamate;tert-butyl N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1c[nH]c2ccc(-c3cnn(-c4ccc(C(F)(F)F)cc4)c3)cc12.CC(C)(C)OC(=O)Nc1c[nH]c2ccc(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C23H21F3N4O2.C19H27BN2O4/c1-22(2,3)32-21(31)29-20-12-27-19-9-4-14(10-18(19)20)15-11-28-30(13-15)17-7-5-16(6-8-17)23(24,25)26;1-17(2,3)24-16(23)22-15-11-21-14-9-8-12(10-13(14)15)20-25-18(4,5)19(6,7)26-20/h4-13,27H,1-3H3,(H,29,31);8-11,21H,1-7H3,(H,22,23)
InChIKeyDRGJHNRKSCAILG-UHFFFAOYSA-N
MW800.69 g/mol
LogP10.20
Rot. Bonds5

About tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]carbamate;tert-butyl N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]carbamate

tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]carbamate;tert-butyl N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]carbamate (PubChem CID 175753515) has the molecular formula C42H48BF3N6O6 and a molecular weight of 800.69 g/mol. Its IUPAC name is tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]carbamate;tert-butyl N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]carbamate;tert-butyl N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]carbamate
PubChem CID175753515
Molecular FormulaC42H48BF3N6O6
Molecular Weight800.69 g/mol
Exact Mass800.37
IUPAC Nametert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]carbamate;tert-butyl N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1c[nH]c2ccc(-c3cnn(-c4ccc(C(F)(F)F)cc4)c3)cc12.CC(C)(C)OC(=O)Nc1c[nH]c2ccc(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C23H21F3N4O2.C19H27BN2O4/c1-22(2,3)32-21(31)29-20-12-27-19-9-4-14(10-18(19)20)15-11-28-30(13-15)17-7-5-16(6-8-17)23(24,25)26;1-17(2,3)24-16(23)22-15-11-21-14-9-8-12(10-13(14)15)20-25-18(4,5)19(6,7)26-20/h4-13,27H,1-3H3,(H,29,31);8-11,21H,1-7H3,(H,22,23)
InChIKeyDRGJHNRKSCAILG-UHFFFAOYSA-N
XLogP10.20
TPSA144.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.69
LogP ≤ 510.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]carbamate;tert-butyl N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]carbamate;tert-butyl N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]carbamate;tert-butyl N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]carbamate (CID 175753515) is tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]carbamate;tert-butyl N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]carbamate;tert-butyl N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]carbamate;tert-butyl N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]carbamate is CC(C)(C)OC(=O)Nc1c[nH]c2ccc(-c3cnn(-c4ccc(C(F)(F)F)cc4)c3)cc12.CC(C)(C)OC(=O)Nc1c[nH]c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.
What is the InChIKey of tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]carbamate;tert-butyl N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]carbamate?
The InChIKey is DRGJHNRKSCAILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O2.C19H27BN2O4/c1-22(2,3)32-21(31)29-20-12-27-19-9-4-14(10-18(19)20)15-11-28-30(13-15)17-7-5-16(6-8-17)23(24,25)26;1-17(2,3)24-16(23)22-15-11-21-14-9-8-12(10-13(14)15)20-25-18(4,5)19(6,7)26-20/h4-13,27H,1-3H3,(H,29,31);8-11,21H,1-7H3,(H,22,23).
What are the key properties of tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]carbamate;tert-butyl N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]carbamate?
tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]carbamate;tert-butyl N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]carbamate has a molecular weight of 800.69 g/mol, XLogP of 10.20, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]carbamate;tert-butyl N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]carbamate is sourced from PubChem (CID 175753515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).