1-(5-bromo-4,7-difluoro-2,3-dihydroindol-1-yl)-2-(2-chloro-3-pyridinyl)ethanol

C15H12BrClF2N2O — CID 155085556

IUPAC1-(5-bromo-4,7-difluoro-2,3-dihydroindol-1-yl)-2-(2-chloro-3-pyridinyl)ethanol
SMILESOC(Cc1cccnc1Cl)N1CCc2c(F)c(Br)cc(F)c21
InChIInChI=1S/C15H12BrClF2N2O/c16-10-7-11(18)14-9(13(10)19)3-5-21(14)12(22)6-8-2-1-4-20-15(8)17/h1-2,4,7,12,22H,3,5-6H2
InChIKeyIDSNSEDFTGAGBM-UHFFFAOYSA-N
MW389.63 g/mol
LogP3.70
Rot. Bonds3

About 1-(5-bromo-4,7-difluoro-2,3-dihydroindol-1-yl)-2-(2-chloro-3-pyridinyl)ethanol

1-(5-bromo-4,7-difluoro-2,3-dihydroindol-1-yl)-2-(2-chloro-3-pyridinyl)ethanol (PubChem CID 155085556) has the molecular formula C15H12BrClF2N2O and a molecular weight of 389.63 g/mol. Its IUPAC name is 1-(5-bromo-4,7-difluoro-2,3-dihydroindol-1-yl)-2-(2-chloro-3-pyridinyl)ethanol.

Molecular Properties

Compound Name1-(5-bromo-4,7-difluoro-2,3-dihydroindol-1-yl)-2-(2-chloro-3-pyridinyl)ethanol
PubChem CID155085556
Molecular FormulaC15H12BrClF2N2O
Molecular Weight389.63 g/mol
Exact Mass387.98
IUPAC Name1-(5-bromo-4,7-difluoro-2,3-dihydroindol-1-yl)-2-(2-chloro-3-pyridinyl)ethanol
SMILESOC(Cc1cccnc1Cl)N1CCc2c(F)c(Br)cc(F)c21
InChIInChI=1S/C15H12BrClF2N2O/c16-10-7-11(18)14-9(13(10)19)3-5-21(14)12(22)6-8-2-1-4-20-15(8)17/h1-2,4,7,12,22H,3,5-6H2
InChIKeyIDSNSEDFTGAGBM-UHFFFAOYSA-N
XLogP3.70
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.63
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4,7-difluoro-2,3-dihydroindol-1-yl)-2-(2-chloro-3-pyridinyl)ethanol?
The IUPAC name of 1-(5-bromo-4,7-difluoro-2,3-dihydroindol-1-yl)-2-(2-chloro-3-pyridinyl)ethanol (CID 155085556) is 1-(5-bromo-4,7-difluoro-2,3-dihydroindol-1-yl)-2-(2-chloro-3-pyridinyl)ethanol.
What is the SMILES notation for 1-(5-bromo-4,7-difluoro-2,3-dihydroindol-1-yl)-2-(2-chloro-3-pyridinyl)ethanol?
The canonical SMILES for 1-(5-bromo-4,7-difluoro-2,3-dihydroindol-1-yl)-2-(2-chloro-3-pyridinyl)ethanol is OC(Cc1cccnc1Cl)N1CCc2c(F)c(Br)cc(F)c21.
What is the InChIKey of 1-(5-bromo-4,7-difluoro-2,3-dihydroindol-1-yl)-2-(2-chloro-3-pyridinyl)ethanol?
The InChIKey is IDSNSEDFTGAGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClF2N2O/c16-10-7-11(18)14-9(13(10)19)3-5-21(14)12(22)6-8-2-1-4-20-15(8)17/h1-2,4,7,12,22H,3,5-6H2.
What are the key properties of 1-(5-bromo-4,7-difluoro-2,3-dihydroindol-1-yl)-2-(2-chloro-3-pyridinyl)ethanol?
1-(5-bromo-4,7-difluoro-2,3-dihydroindol-1-yl)-2-(2-chloro-3-pyridinyl)ethanol has a molecular weight of 389.63 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4,7-difluoro-2,3-dihydroindol-1-yl)-2-(2-chloro-3-pyridinyl)ethanol is sourced from PubChem (CID 155085556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).