tert-butyl 5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;5-fluoro-1H-indole;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane

C36H50B2F2N2O7 — CID 157231868

IUPACtert-butyl 5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;5-fluoro-1H-indole;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane
SMILESCC(C)(C)OC(=O)n1c(B2OC(C)(C)C(C)(C)O2)cc2cc(F)ccc21.CC(C)OB1OC(C)(C)C(C)(C)O1.Fc1ccc2[nH]ccc2c1
InChIInChI=1S/C19H25BFNO4.C9H19BO3.C8H6FN/c1-17(2,3)24-16(23)22-14-9-8-13(21)10-12(14)11-15(22)20-25-18(4,5)19(6,7)26-20;1-7(2)11-10-12-8(3,4)9(5,6)13-10;9-7-1-2-8-6(5-7)3-4-10-8/h8-11H,1-7H3;7H,1-6H3;1-5,10H
InChIKeyAUEUTBLGBCIUSH-UHFFFAOYSA-N
MW682.42 g/mol
LogP8.17
Rot. Bonds3

About tert-butyl 5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;5-fluoro-1H-indole;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane

tert-butyl 5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;5-fluoro-1H-indole;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane (PubChem CID 157231868) has the molecular formula C36H50B2F2N2O7 and a molecular weight of 682.42 g/mol. Its IUPAC name is tert-butyl 5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;5-fluoro-1H-indole;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane.

Molecular Properties

Compound Nametert-butyl 5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;5-fluoro-1H-indole;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane
PubChem CID157231868
Molecular FormulaC36H50B2F2N2O7
Molecular Weight682.42 g/mol
Exact Mass682.38
IUPAC Nametert-butyl 5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;5-fluoro-1H-indole;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane
SMILESCC(C)(C)OC(=O)n1c(B2OC(C)(C)C(C)(C)O2)cc2cc(F)ccc21.CC(C)OB1OC(C)(C)C(C)(C)O1.Fc1ccc2[nH]ccc2c1
InChIInChI=1S/C19H25BFNO4.C9H19BO3.C8H6FN/c1-17(2,3)24-16(23)22-14-9-8-13(21)10-12(14)11-15(22)20-25-18(4,5)19(6,7)26-20;1-7(2)11-10-12-8(3,4)9(5,6)13-10;9-7-1-2-8-6(5-7)3-4-10-8/h8-11H,1-7H3;7H,1-6H3;1-5,10H
InChIKeyAUEUTBLGBCIUSH-UHFFFAOYSA-N
XLogP8.17
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.42
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(1H-indol-3-yl)ethylcarbamoyloxy]butyl N-[2-(1H-indol-3-yl)ethyl]carbamate
CID 23640942
5-[[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-3-phenyl-1,3-oxazolidin-2-one
CID 18416544
tert-butyl 3-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)prop-2-enyl]indole-1-carboxylate
CID 101878835
tert-butyl 4-(1H-indol-3-yl)-4-(1-methylindol-3-yl)piperidine-1-carboxylate
CID 60155570
tert-butyl 3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-ylmethyl)indole-1-carboxylate
CID 172443906
tert-butyl N-[2,2-bis(1H-indol-3-yl)ethyl]carbamate
CID 402818
tert-Butyl 5-[(5-fluoro-1H-indol-3-Yl)methyl]3,6-dihydro-1(2H)-pyridinecarboxylate
CID 12085354
3-[1-(t-Butoxycarbonyl)-1,2,3,6-tetrahydro-4-pyridinyl]-4-fluoroindole
CID 18407066
5-[[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-3-(4-fluorophenyl)-1,3-oxazolidin-2-one
CID 18416549
tert-butyl 4-(6-fluoro-1H-indol-3-yl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 22595740
tert-butyl 4-(6-fluoro-1H-indol-3-yl)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 22595743
N-[[3-[3,5-difluoro-4-(1H-indol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23187027

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;5-fluoro-1H-indole;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane?
The IUPAC name of tert-butyl 5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;5-fluoro-1H-indole;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane (CID 157231868) is tert-butyl 5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;5-fluoro-1H-indole;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane.
What is the SMILES notation for tert-butyl 5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;5-fluoro-1H-indole;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane?
The canonical SMILES for tert-butyl 5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;5-fluoro-1H-indole;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane is CC(C)(C)OC(=O)n1c(B2OC(C)(C)C(C)(C)O2)cc2cc(F)ccc21.CC(C)OB1OC(C)(C)C(C)(C)O1.Fc1ccc2[nH]ccc2c1.
What is the InChIKey of tert-butyl 5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;5-fluoro-1H-indole;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane?
The InChIKey is AUEUTBLGBCIUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BFNO4.C9H19BO3.C8H6FN/c1-17(2,3)24-16(23)22-14-9-8-13(21)10-12(14)11-15(22)20-25-18(4,5)19(6,7)26-20;1-7(2)11-10-12-8(3,4)9(5,6)13-10;9-7-1-2-8-6(5-7)3-4-10-8/h8-11H,1-7H3;7H,1-6H3;1-5,10H.
What are the key properties of tert-butyl 5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;5-fluoro-1H-indole;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane?
tert-butyl 5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;5-fluoro-1H-indole;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane has a molecular weight of 682.42 g/mol, XLogP of 8.17, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;5-fluoro-1H-indole;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane is sourced from PubChem (CID 157231868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).