methyl (2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindole-2-carboxylate

C16H12BrClFNO2 — CID 156855890

IUPACmethyl (2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindole-2-carboxylate
SMILESCOC(=O)[C@@]1(c2ccccc2)Cc2c(cc(F)c(Cl)c2Br)N1
InChIInChI=1S/C16H12BrClFNO2/c1-22-15(21)16(9-5-3-2-4-6-9)8-10-12(20-16)7-11(19)14(18)13(10)17/h2-7,20H,8H2,1H3/t16-/m0/s1
InChIKeyGMNYFFCEZAWLHS-INIZCTEOSA-N
MW384.63 g/mol
LogP4.28
Rot. Bonds2

About methyl (2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindole-2-carboxylate

methyl (2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindole-2-carboxylate (PubChem CID 156855890) has the molecular formula C16H12BrClFNO2 and a molecular weight of 384.63 g/mol. Its IUPAC name is methyl (2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindole-2-carboxylate
PubChem CID156855890
Molecular FormulaC16H12BrClFNO2
Molecular Weight384.63 g/mol
Exact Mass382.97
IUPAC Namemethyl (2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindole-2-carboxylate
SMILESCOC(=O)[C@@]1(c2ccccc2)Cc2c(cc(F)c(Cl)c2Br)N1
InChIInChI=1S/C16H12BrClFNO2/c1-22-15(21)16(9-5-3-2-4-6-9)8-10-12(20-16)7-11(19)14(18)13(10)17/h2-7,20H,8H2,1H3/t16-/m0/s1
InChIKeyGMNYFFCEZAWLHS-INIZCTEOSA-N
XLogP4.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.63
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindole-2-carboxylate?
The IUPAC name of methyl (2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindole-2-carboxylate (CID 156855890) is methyl (2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindole-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindole-2-carboxylate?
The canonical SMILES for methyl (2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindole-2-carboxylate is COC(=O)[C@@]1(c2ccccc2)Cc2c(cc(F)c(Cl)c2Br)N1.
What is the InChIKey of methyl (2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindole-2-carboxylate?
The InChIKey is GMNYFFCEZAWLHS-INIZCTEOSA-N. The full InChI is InChI=1S/C16H12BrClFNO2/c1-22-15(21)16(9-5-3-2-4-6-9)8-10-12(20-16)7-11(19)14(18)13(10)17/h2-7,20H,8H2,1H3/t16-/m0/s1.
What are the key properties of methyl (2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindole-2-carboxylate?
methyl (2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindole-2-carboxylate has a molecular weight of 384.63 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindole-2-carboxylate is sourced from PubChem (CID 156855890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).