2-[3-(4-bromo-2,5-difluoroanilino)sulfanyl-6-chloroindol-1-yl]ethanol

C16H12BrClF2N2OS — CID 155428953

IUPAC2-[3-(4-bromo-2,5-difluoroanilino)sulfanyl-6-chloroindol-1-yl]ethanol
SMILESOCCn1cc(SNc2cc(F)c(Br)cc2F)c2ccc(Cl)cc21
InChIInChI=1S/C16H12BrClF2N2OS/c17-11-6-13(20)14(7-12(11)19)21-24-16-8-22(3-4-23)15-5-9(18)1-2-10(15)16/h1-2,5-8,21,23H,3-4H2
InChIKeyUHSTUCHVDCVQQO-UHFFFAOYSA-N
MW433.71 g/mol
LogP5.45
Rot. Bonds5

About 2-[3-(4-bromo-2,5-difluoroanilino)sulfanyl-6-chloroindol-1-yl]ethanol

2-[3-(4-bromo-2,5-difluoroanilino)sulfanyl-6-chloroindol-1-yl]ethanol (PubChem CID 155428953) has the molecular formula C16H12BrClF2N2OS and a molecular weight of 433.71 g/mol. Its IUPAC name is 2-[3-(4-bromo-2,5-difluoroanilino)sulfanyl-6-chloroindol-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-(4-bromo-2,5-difluoroanilino)sulfanyl-6-chloroindol-1-yl]ethanol
PubChem CID155428953
Molecular FormulaC16H12BrClF2N2OS
Molecular Weight433.71 g/mol
Exact Mass431.95
IUPAC Name2-[3-(4-bromo-2,5-difluoroanilino)sulfanyl-6-chloroindol-1-yl]ethanol
SMILESOCCn1cc(SNc2cc(F)c(Br)cc2F)c2ccc(Cl)cc21
InChIInChI=1S/C16H12BrClF2N2OS/c17-11-6-13(20)14(7-12(11)19)21-24-16-8-22(3-4-23)15-5-9(18)1-2-10(15)16/h1-2,5-8,21,23H,3-4H2
InChIKeyUHSTUCHVDCVQQO-UHFFFAOYSA-N
XLogP5.45
TPSA37.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.71
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[3-(4-bromo-2,5-difluoroanilino)sulfanyl-6-chloroindol-1-yl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromo-2,5-difluoroanilino)sulfanyl-6-chloroindol-1-yl]ethanol?
The IUPAC name of 2-[3-(4-bromo-2,5-difluoroanilino)sulfanyl-6-chloroindol-1-yl]ethanol (CID 155428953) is 2-[3-(4-bromo-2,5-difluoroanilino)sulfanyl-6-chloroindol-1-yl]ethanol.
What is the SMILES notation for 2-[3-(4-bromo-2,5-difluoroanilino)sulfanyl-6-chloroindol-1-yl]ethanol?
The canonical SMILES for 2-[3-(4-bromo-2,5-difluoroanilino)sulfanyl-6-chloroindol-1-yl]ethanol is OCCn1cc(SNc2cc(F)c(Br)cc2F)c2ccc(Cl)cc21.
What is the InChIKey of 2-[3-(4-bromo-2,5-difluoroanilino)sulfanyl-6-chloroindol-1-yl]ethanol?
The InChIKey is UHSTUCHVDCVQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClF2N2OS/c17-11-6-13(20)14(7-12(11)19)21-24-16-8-22(3-4-23)15-5-9(18)1-2-10(15)16/h1-2,5-8,21,23H,3-4H2.
What are the key properties of 2-[3-(4-bromo-2,5-difluoroanilino)sulfanyl-6-chloroindol-1-yl]ethanol?
2-[3-(4-bromo-2,5-difluoroanilino)sulfanyl-6-chloroindol-1-yl]ethanol has a molecular weight of 433.71 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromo-2,5-difluoroanilino)sulfanyl-6-chloroindol-1-yl]ethanol is sourced from PubChem (CID 155428953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).