5-bromo-2,3-dihydro-1H-indole;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;5-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1H-indole

C28H24BBrF6N4O2 — CID 160607455

IUPAC5-bromo-2,3-dihydro-1H-indole;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;5-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1H-indole
SMILESBrc1ccc2c(c1)CCN2.FC(F)(F)c1ccc(-c2ccc3c(c2)CCN3)cn1.OB(O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C14H11F3N2.C8H8BrN.C6H5BF3NO2/c15-14(16,17)13-4-2-11(8-19-13)9-1-3-12-10(7-9)5-6-18-12;9-7-1-2-8-6(5-7)3-4-10-8;8-6(9,10)5-2-1-4(3-11-5)7(12)13/h1-4,7-8,18H,5-6H2;1-2,5,10H,3-4H2;1-3,12-13H
InChIKeyRFBJQNWAYPNIGF-UHFFFAOYSA-N
MW653.23 g/mol
LogP5.93
Rot. Bonds2

About 5-bromo-2,3-dihydro-1H-indole;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;5-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1H-indole

5-bromo-2,3-dihydro-1H-indole;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;5-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1H-indole (PubChem CID 160607455) has the molecular formula C28H24BBrF6N4O2 and a molecular weight of 653.23 g/mol. Its IUPAC name is 5-bromo-2,3-dihydro-1H-indole;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;5-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1H-indole.

Molecular Properties

Compound Name5-bromo-2,3-dihydro-1H-indole;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;5-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1H-indole
PubChem CID160607455
Molecular FormulaC28H24BBrF6N4O2
Molecular Weight653.23 g/mol
Exact Mass652.11
IUPAC Name5-bromo-2,3-dihydro-1H-indole;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;5-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1H-indole
SMILESBrc1ccc2c(c1)CCN2.FC(F)(F)c1ccc(-c2ccc3c(c2)CCN3)cn1.OB(O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C14H11F3N2.C8H8BrN.C6H5BF3NO2/c15-14(16,17)13-4-2-11(8-19-13)9-1-3-12-10(7-9)5-6-18-12;9-7-1-2-8-6(5-7)3-4-10-8;8-6(9,10)5-2-1-4(3-11-5)7(12)13/h1-4,7-8,18H,5-6H2;1-2,5,10H,3-4H2;1-3,12-13H
InChIKeyRFBJQNWAYPNIGF-UHFFFAOYSA-N
XLogP5.93
TPSA90.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.23
LogP ≤ 55.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-bromo-2,3-dihydro-1H-indole;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;5-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1H-indole with MolForge

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Related Compounds

3-[3-[4-[3-(5-bromo-1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-5-fluoro-1H-indole
CID 72735020
5-bromo-3-[1-(5-bromo-1H-indol-3-yl)-2,2,3,3,3-pentafluoropropyl]-1H-indole
CID 155524574
5-bromo-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1H-indole
CID 171357301
1H-Indole, 5-bromo-1-(4-fluorophenyl)-3-(4-piperidinyl)-
CID 10904809
5-Bromo-3-(4-pyridyl)-2-(3-trifluoromethylphenyl)indole
CID 18175250
5-bromo-3-(1-methylpiperidin-4-yl)-1H-indole;3-(1-methylpiperidin-4-yl)-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-indole
CID 70302608
5-bromo-3-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]-1H-indole;3-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]-1H-indole
CID 88279178
N-[2-[5-bromo-1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]ethyl]piperidin-4-amine
CID 142579372
N-[(2-bromo-4-pyridinyl)methyl]-1,1,1-trifluoropropan-2-amine;(4-fluorophenyl)boronic acid;1,1,1-trifluoro-N-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]propan-2-amine
CID 158742860
5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-pyridin-4-yl-2-(trifluoromethyl)-1H-indole;methane;pyridin-4-ylboronic acid
CID 159596561
5-Bromo-2-methylpyridine;methane;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid
CID 159639875
5-Bromo-2-methylpyridine;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid
CID 159767713

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,3-dihydro-1H-indole;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;5-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1H-indole?
The IUPAC name of 5-bromo-2,3-dihydro-1H-indole;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;5-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1H-indole (CID 160607455) is 5-bromo-2,3-dihydro-1H-indole;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;5-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1H-indole.
What is the SMILES notation for 5-bromo-2,3-dihydro-1H-indole;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;5-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1H-indole?
The canonical SMILES for 5-bromo-2,3-dihydro-1H-indole;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;5-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1H-indole is Brc1ccc2c(c1)CCN2.FC(F)(F)c1ccc(-c2ccc3c(c2)CCN3)cn1.OB(O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 5-bromo-2,3-dihydro-1H-indole;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;5-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1H-indole?
The InChIKey is RFBJQNWAYPNIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2.C8H8BrN.C6H5BF3NO2/c15-14(16,17)13-4-2-11(8-19-13)9-1-3-12-10(7-9)5-6-18-12;9-7-1-2-8-6(5-7)3-4-10-8;8-6(9,10)5-2-1-4(3-11-5)7(12)13/h1-4,7-8,18H,5-6H2;1-2,5,10H,3-4H2;1-3,12-13H.
What are the key properties of 5-bromo-2,3-dihydro-1H-indole;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;5-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1H-indole?
5-bromo-2,3-dihydro-1H-indole;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;5-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1H-indole has a molecular weight of 653.23 g/mol, XLogP of 5.93, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,3-dihydro-1H-indole;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;5-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1H-indole is sourced from PubChem (CID 160607455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).