tert-butyl 5-[2-[(3Z)-3-(aminomethylidene)-4-ethyliminopyrrolidine-1-carbonyl]-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C32H43BFN5O5 — CID 177171524

IUPACtert-butyl 5-[2-[(3Z)-3-(aminomethylidene)-4-ethyliminopyrrolidine-1-carbonyl]-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC/N=C1/CN(C(=O)c2cc3c(B4OC(C)(C)C(C)(C)O4)cc(C4=CCCN(C(=O)OC(C)(C)C)C4)c(F)c3[nH]2)C/C1=C/N
InChIInChI=1S/C32H43BFN5O5/c1-9-36-25-18-39(17-20(25)15-35)28(40)24-14-22-23(33-43-31(5,6)32(7,8)44-33)13-21(26(34)27(22)37-24)19-11-10-12-38(16-19)29(41)42-30(2,3)4/h11,13-15,37H,9-10,12,16-18,35H2,1-8H3/b20-15-,36-25-
InChIKeyRFDSIJLMPGEKEC-OFTANOLMSA-N
MW607.54 g/mol
LogP4.39
Rot. Bonds4

About tert-butyl 5-[2-[(3Z)-3-(aminomethylidene)-4-ethyliminopyrrolidine-1-carbonyl]-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-[2-[(3Z)-3-(aminomethylidene)-4-ethyliminopyrrolidine-1-carbonyl]-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 177171524) has the molecular formula C32H43BFN5O5 and a molecular weight of 607.54 g/mol. Its IUPAC name is tert-butyl 5-[2-[(3Z)-3-(aminomethylidene)-4-ethyliminopyrrolidine-1-carbonyl]-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-[(3Z)-3-(aminomethylidene)-4-ethyliminopyrrolidine-1-carbonyl]-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID177171524
Molecular FormulaC32H43BFN5O5
Molecular Weight607.54 g/mol
Exact Mass607.33
IUPAC Nametert-butyl 5-[2-[(3Z)-3-(aminomethylidene)-4-ethyliminopyrrolidine-1-carbonyl]-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC/N=C1/CN(C(=O)c2cc3c(B4OC(C)(C)C(C)(C)O4)cc(C4=CCCN(C(=O)OC(C)(C)C)C4)c(F)c3[nH]2)C/C1=C/N
InChIInChI=1S/C32H43BFN5O5/c1-9-36-25-18-39(17-20(25)15-35)28(40)24-14-22-23(33-43-31(5,6)32(7,8)44-33)13-21(26(34)27(22)37-24)19-11-10-12-38(16-19)29(41)42-30(2,3)4/h11,13-15,37H,9-10,12,16-18,35H2,1-8H3/b20-15-,36-25-
InChIKeyRFDSIJLMPGEKEC-OFTANOLMSA-N
XLogP4.39
TPSA122.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.54
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-[(3Z)-3-(aminomethylidene)-4-ethyliminopyrrolidine-1-carbonyl]-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[2-[(3Z)-3-(aminomethylidene)-4-ethyliminopyrrolidine-1-carbonyl]-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 177171524) is tert-butyl 5-[2-[(3Z)-3-(aminomethylidene)-4-ethyliminopyrrolidine-1-carbonyl]-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-[(3Z)-3-(aminomethylidene)-4-ethyliminopyrrolidine-1-carbonyl]-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[2-[(3Z)-3-(aminomethylidene)-4-ethyliminopyrrolidine-1-carbonyl]-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC/N=C1/CN(C(=O)c2cc3c(B4OC(C)(C)C(C)(C)O4)cc(C4=CCCN(C(=O)OC(C)(C)C)C4)c(F)c3[nH]2)C/C1=C/N.
What is the InChIKey of tert-butyl 5-[2-[(3Z)-3-(aminomethylidene)-4-ethyliminopyrrolidine-1-carbonyl]-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is RFDSIJLMPGEKEC-OFTANOLMSA-N. The full InChI is InChI=1S/C32H43BFN5O5/c1-9-36-25-18-39(17-20(25)15-35)28(40)24-14-22-23(33-43-31(5,6)32(7,8)44-33)13-21(26(34)27(22)37-24)19-11-10-12-38(16-19)29(41)42-30(2,3)4/h11,13-15,37H,9-10,12,16-18,35H2,1-8H3/b20-15-,36-25-.
What are the key properties of tert-butyl 5-[2-[(3Z)-3-(aminomethylidene)-4-ethyliminopyrrolidine-1-carbonyl]-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-[2-[(3Z)-3-(aminomethylidene)-4-ethyliminopyrrolidine-1-carbonyl]-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 607.54 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-[(3Z)-3-(aminomethylidene)-4-ethyliminopyrrolidine-1-carbonyl]-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 177171524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).