methyl 6-bromo-3-methyl-1-propan-2-ylsulfanyl-2,3-dihydroindole-4-carboxylate

C14H18BrNO2S — CID 142345647

IUPACmethyl 6-bromo-3-methyl-1-propan-2-ylsulfanyl-2,3-dihydroindole-4-carboxylate
SMILESCOC(=O)c1cc(Br)cc2c1C(C)CN2SC(C)C
InChIInChI=1S/C14H18BrNO2S/c1-8(2)19-16-7-9(3)13-11(14(17)18-4)5-10(15)6-12(13)16/h5-6,8-9H,7H2,1-4H3
InChIKeySWOXSOYCJWYKNM-UHFFFAOYSA-N
MW344.27 g/mol
LogP4.22
Rot. Bonds3

About methyl 6-bromo-3-methyl-1-propan-2-ylsulfanyl-2,3-dihydroindole-4-carboxylate

methyl 6-bromo-3-methyl-1-propan-2-ylsulfanyl-2,3-dihydroindole-4-carboxylate (PubChem CID 142345647) has the molecular formula C14H18BrNO2S and a molecular weight of 344.27 g/mol. Its IUPAC name is methyl 6-bromo-3-methyl-1-propan-2-ylsulfanyl-2,3-dihydroindole-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-3-methyl-1-propan-2-ylsulfanyl-2,3-dihydroindole-4-carboxylate
PubChem CID142345647
Molecular FormulaC14H18BrNO2S
Molecular Weight344.27 g/mol
Exact Mass343.02
IUPAC Namemethyl 6-bromo-3-methyl-1-propan-2-ylsulfanyl-2,3-dihydroindole-4-carboxylate
SMILESCOC(=O)c1cc(Br)cc2c1C(C)CN2SC(C)C
InChIInChI=1S/C14H18BrNO2S/c1-8(2)19-16-7-9(3)13-11(14(17)18-4)5-10(15)6-12(13)16/h5-6,8-9H,7H2,1-4H3
InChIKeySWOXSOYCJWYKNM-UHFFFAOYSA-N
XLogP4.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-3-methyl-1-propan-2-ylsulfanyl-2,3-dihydroindole-4-carboxylate?
The IUPAC name of methyl 6-bromo-3-methyl-1-propan-2-ylsulfanyl-2,3-dihydroindole-4-carboxylate (CID 142345647) is methyl 6-bromo-3-methyl-1-propan-2-ylsulfanyl-2,3-dihydroindole-4-carboxylate.
What is the SMILES notation for methyl 6-bromo-3-methyl-1-propan-2-ylsulfanyl-2,3-dihydroindole-4-carboxylate?
The canonical SMILES for methyl 6-bromo-3-methyl-1-propan-2-ylsulfanyl-2,3-dihydroindole-4-carboxylate is COC(=O)c1cc(Br)cc2c1C(C)CN2SC(C)C.
What is the InChIKey of methyl 6-bromo-3-methyl-1-propan-2-ylsulfanyl-2,3-dihydroindole-4-carboxylate?
The InChIKey is SWOXSOYCJWYKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2S/c1-8(2)19-16-7-9(3)13-11(14(17)18-4)5-10(15)6-12(13)16/h5-6,8-9H,7H2,1-4H3.
What are the key properties of methyl 6-bromo-3-methyl-1-propan-2-ylsulfanyl-2,3-dihydroindole-4-carboxylate?
methyl 6-bromo-3-methyl-1-propan-2-ylsulfanyl-2,3-dihydroindole-4-carboxylate has a molecular weight of 344.27 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-3-methyl-1-propan-2-ylsulfanyl-2,3-dihydroindole-4-carboxylate is sourced from PubChem (CID 142345647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).