tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]indole-1-carboxylate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]indole-1-carboxylate

C54H69BF3N5O10 — CID 175853800

IUPACtert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]indole-1-carboxylate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1cn(C(=O)OC(C)(C)C)c2ccc(C/C=C/B3OC(C)(C)C(C)(C)O3)cc12.CC(C)(C)OC(=O)Nc1cn(C(=O)OC(C)(C)C)c2ccc(C/C=C/c3ccc(C(F)(F)F)cn3)cc12
InChIInChI=1S/C27H39BN2O6.C27H30F3N3O4/c1-24(2,3)33-22(31)29-20-17-30(23(32)34-25(4,5)6)21-14-13-18(16-19(20)21)12-11-15-28-35-26(7,8)27(9,10)36-28;1-25(2,3)36-23(34)32-21-16-33(24(35)37-26(4,5)6)22-13-10-17(14-20(21)22)8-7-9-19-12-11-18(15-31-19)27(28,29)30/h11,13-17H,12H2,1-10H3,(H,29,31);7,9-16H,8H2,1-6H3,(H,32,34)/b15-11+;9-7+
InChIKeyVLWUKMJNVGVQKJ-ANPVISMRSA-N
MW1015.98 g/mol
LogP13.94
Rot. Bonds8

About tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]indole-1-carboxylate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]indole-1-carboxylate

tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]indole-1-carboxylate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]indole-1-carboxylate (PubChem CID 175853800) has the molecular formula C54H69BF3N5O10 and a molecular weight of 1015.98 g/mol. Its IUPAC name is tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]indole-1-carboxylate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]indole-1-carboxylate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]indole-1-carboxylate
PubChem CID175853800
Molecular FormulaC54H69BF3N5O10
Molecular Weight1015.98 g/mol
Exact Mass1015.51
IUPAC Nametert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]indole-1-carboxylate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1cn(C(=O)OC(C)(C)C)c2ccc(C/C=C/B3OC(C)(C)C(C)(C)O3)cc12.CC(C)(C)OC(=O)Nc1cn(C(=O)OC(C)(C)C)c2ccc(C/C=C/c3ccc(C(F)(F)F)cn3)cc12
InChIInChI=1S/C27H39BN2O6.C27H30F3N3O4/c1-24(2,3)33-22(31)29-20-17-30(23(32)34-25(4,5)6)21-14-13-18(16-19(20)21)12-11-15-28-35-26(7,8)27(9,10)36-28;1-25(2,3)36-23(34)32-21-16-33(24(35)37-26(4,5)6)22-13-10-17(14-20(21)22)8-7-9-19-12-11-18(15-31-19)27(28,29)30/h11,13-17H,12H2,1-10H3,(H,29,31);7,9-16H,8H2,1-6H3,(H,32,34)/b15-11+;9-7+
InChIKeyVLWUKMJNVGVQKJ-ANPVISMRSA-N
XLogP13.94
TPSA170.47 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.98
LogP ≤ 513.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]indole-1-carboxylate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]indole-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]indole-1-carboxylate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]indole-1-carboxylate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]indole-1-carboxylate (CID 175853800) is tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]indole-1-carboxylate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]indole-1-carboxylate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]indole-1-carboxylate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]indole-1-carboxylate is CC(C)(C)OC(=O)Nc1cn(C(=O)OC(C)(C)C)c2ccc(C/C=C/B3OC(C)(C)C(C)(C)O3)cc12.CC(C)(C)OC(=O)Nc1cn(C(=O)OC(C)(C)C)c2ccc(C/C=C/c3ccc(C(F)(F)F)cn3)cc12.
What is the InChIKey of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]indole-1-carboxylate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]indole-1-carboxylate?
The InChIKey is VLWUKMJNVGVQKJ-ANPVISMRSA-N. The full InChI is InChI=1S/C27H39BN2O6.C27H30F3N3O4/c1-24(2,3)33-22(31)29-20-17-30(23(32)34-25(4,5)6)21-14-13-18(16-19(20)21)12-11-15-28-35-26(7,8)27(9,10)36-28;1-25(2,3)36-23(34)32-21-16-33(24(35)37-26(4,5)6)22-13-10-17(14-20(21)22)8-7-9-19-12-11-18(15-31-19)27(28,29)30/h11,13-17H,12H2,1-10H3,(H,29,31);7,9-16H,8H2,1-6H3,(H,32,34)/b15-11+;9-7+.
What are the key properties of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]indole-1-carboxylate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]indole-1-carboxylate?
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]indole-1-carboxylate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]indole-1-carboxylate has a molecular weight of 1015.98 g/mol, XLogP of 13.94, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]indole-1-carboxylate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]indole-1-carboxylate is sourced from PubChem (CID 175853800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).