methyl (2R)-4-bromo-5-chloro-6-fluoro-1-methyl-2-phenyl-3H-indole-2-carboxylate

C17H14BrClFNO2 — CID 168860424

IUPACmethyl (2R)-4-bromo-5-chloro-6-fluoro-1-methyl-2-phenyl-3H-indole-2-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)Cc2c(cc(F)c(Cl)c2Br)N1C
InChIInChI=1S/C17H14BrClFNO2/c1-21-13-8-12(20)15(19)14(18)11(13)9-17(21,16(22)23-2)10-6-4-3-5-7-10/h3-8H,9H2,1-2H3/t17-/m1/s1
InChIKeyYJJVQETUJDUDIG-QGZVFWFLSA-N
MW398.66 g/mol
LogP4.30
Rot. Bonds2

About methyl (2R)-4-bromo-5-chloro-6-fluoro-1-methyl-2-phenyl-3H-indole-2-carboxylate

methyl (2R)-4-bromo-5-chloro-6-fluoro-1-methyl-2-phenyl-3H-indole-2-carboxylate (PubChem CID 168860424) has the molecular formula C17H14BrClFNO2 and a molecular weight of 398.66 g/mol. Its IUPAC name is methyl (2R)-4-bromo-5-chloro-6-fluoro-1-methyl-2-phenyl-3H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-bromo-5-chloro-6-fluoro-1-methyl-2-phenyl-3H-indole-2-carboxylate
PubChem CID168860424
Molecular FormulaC17H14BrClFNO2
Molecular Weight398.66 g/mol
Exact Mass396.99
IUPAC Namemethyl (2R)-4-bromo-5-chloro-6-fluoro-1-methyl-2-phenyl-3H-indole-2-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)Cc2c(cc(F)c(Cl)c2Br)N1C
InChIInChI=1S/C17H14BrClFNO2/c1-21-13-8-12(20)15(19)14(18)11(13)9-17(21,16(22)23-2)10-6-4-3-5-7-10/h3-8H,9H2,1-2H3/t17-/m1/s1
InChIKeyYJJVQETUJDUDIG-QGZVFWFLSA-N
XLogP4.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.66
LogP ≤ 54.30
H-Bond Donors ≤ 50
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 (2R)-4-bromo-5-chloro-6-fluoro-1-methyl-2-phenyl-3H-indole-2-carboxylate?
The IUPAC name of methyl (2R)-4-bromo-5-chloro-6-fluoro-1-methyl-2-phenyl-3H-indole-2-carboxylate (CID 168860424) is methyl (2R)-4-bromo-5-chloro-6-fluoro-1-methyl-2-phenyl-3H-indole-2-carboxylate.
What is the SMILES notation for methyl (2R)-4-bromo-5-chloro-6-fluoro-1-methyl-2-phenyl-3H-indole-2-carboxylate?
The canonical SMILES for methyl (2R)-4-bromo-5-chloro-6-fluoro-1-methyl-2-phenyl-3H-indole-2-carboxylate is COC(=O)[C@]1(c2ccccc2)Cc2c(cc(F)c(Cl)c2Br)N1C.
What is the InChIKey of methyl (2R)-4-bromo-5-chloro-6-fluoro-1-methyl-2-phenyl-3H-indole-2-carboxylate?
The InChIKey is YJJVQETUJDUDIG-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H14BrClFNO2/c1-21-13-8-12(20)15(19)14(18)11(13)9-17(21,16(22)23-2)10-6-4-3-5-7-10/h3-8H,9H2,1-2H3/t17-/m1/s1.
What are the key properties of methyl (2R)-4-bromo-5-chloro-6-fluoro-1-methyl-2-phenyl-3H-indole-2-carboxylate?
methyl (2R)-4-bromo-5-chloro-6-fluoro-1-methyl-2-phenyl-3H-indole-2-carboxylate has a molecular weight of 398.66 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-bromo-5-chloro-6-fluoro-1-methyl-2-phenyl-3H-indole-2-carboxylate is sourced from PubChem (CID 168860424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).