4-bromo-3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1H-indole

C19H22BBrFNO2 — CID 171110059

IUPAC4-bromo-3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1H-indole
SMILESCC1(C)OB(C(F)=CC2(c3c[nH]c4cccc(Br)c34)CC2)OC1(C)C
InChIInChI=1S/C19H22BBrFNO2/c1-17(2)18(3,4)25-20(24-17)15(22)10-19(8-9-19)12-11-23-14-7-5-6-13(21)16(12)14/h5-7,10-11,23H,8-9H2,1-4H3
InChIKeyMDDLPBVDTCZCSQ-UHFFFAOYSA-N
MW406.10 g/mol
LogP5.45
Rot. Bonds3

About 4-bromo-3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1H-indole

4-bromo-3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1H-indole (PubChem CID 171110059) has the molecular formula C19H22BBrFNO2 and a molecular weight of 406.10 g/mol. Its IUPAC name is 4-bromo-3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1H-indole.

Molecular Properties

Compound Name4-bromo-3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1H-indole
PubChem CID171110059
Molecular FormulaC19H22BBrFNO2
Molecular Weight406.10 g/mol
Exact Mass405.09
IUPAC Name4-bromo-3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1H-indole
SMILESCC1(C)OB(C(F)=CC2(c3c[nH]c4cccc(Br)c34)CC2)OC1(C)C
InChIInChI=1S/C19H22BBrFNO2/c1-17(2)18(3,4)25-20(24-17)15(22)10-19(8-9-19)12-11-23-14-7-5-6-13(21)16(12)14/h5-7,10-11,23H,8-9H2,1-4H3
InChIKeyMDDLPBVDTCZCSQ-UHFFFAOYSA-N
XLogP5.45
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.10
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Bromoindole
CID 676494
3-(4-bromo-1H-indol-3-yl)-N,N-dimethylcyclopentanamine
CID 10040854
2-(6-bromo-1H-indol-3-yl)-N-methylethanamine
CID 10924232
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 2734772
4-Bromo-3-methyl-1H-indole
CID 52987704
4-bromo-5-butyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole
CID 44533057
4-Bromogramine
CID 11054162
7-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 11265016
1H-Indole-4-boronic acid, pinacol ester
CID 11322471
3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 67173843
4-Bromo-7-fluoroindole
CID 3822541
6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 44754854

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1H-indole?
The IUPAC name of 4-bromo-3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1H-indole (CID 171110059) is 4-bromo-3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1H-indole.
What is the SMILES notation for 4-bromo-3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1H-indole?
The canonical SMILES for 4-bromo-3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1H-indole is CC1(C)OB(C(F)=CC2(c3c[nH]c4cccc(Br)c34)CC2)OC1(C)C.
What is the InChIKey of 4-bromo-3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1H-indole?
The InChIKey is MDDLPBVDTCZCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BBrFNO2/c1-17(2)18(3,4)25-20(24-17)15(22)10-19(8-9-19)12-11-23-14-7-5-6-13(21)16(12)14/h5-7,10-11,23H,8-9H2,1-4H3.
What are the key properties of 4-bromo-3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1H-indole?
4-bromo-3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1H-indole has a molecular weight of 406.10 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1H-indole is sourced from PubChem (CID 171110059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).