5-[bromo-(5-methylthiophen-2-yl)methyl]-1-methyl-3H-indol-2-one

C15H14BrNOS — CID 61097344

IUPAC5-[bromo-(5-methylthiophen-2-yl)methyl]-1-methyl-3H-indol-2-one
SMILESCc1ccc(C(Br)c2ccc3c(c2)CC(=O)N3C)s1
InChIInChI=1S/C15H14BrNOS/c1-9-3-6-13(19-9)15(16)10-4-5-12-11(7-10)8-14(18)17(12)2/h3-7,15H,8H2,1-2H3
InChIKeyOQEILBWZBGOKOC-UHFFFAOYSA-N
MW336.25 g/mol
LogP4.06
Rot. Bonds2

About 5-[bromo-(5-methylthiophen-2-yl)methyl]-1-methyl-3H-indol-2-one

5-[bromo-(5-methylthiophen-2-yl)methyl]-1-methyl-3H-indol-2-one (PubChem CID 61097344) has the molecular formula C15H14BrNOS and a molecular weight of 336.25 g/mol. Its IUPAC name is 5-[bromo-(5-methylthiophen-2-yl)methyl]-1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name5-[bromo-(5-methylthiophen-2-yl)methyl]-1-methyl-3H-indol-2-one
PubChem CID61097344
Molecular FormulaC15H14BrNOS
Molecular Weight336.25 g/mol
Exact Mass335.00
IUPAC Name5-[bromo-(5-methylthiophen-2-yl)methyl]-1-methyl-3H-indol-2-one
SMILESCc1ccc(C(Br)c2ccc3c(c2)CC(=O)N3C)s1
InChIInChI=1S/C15H14BrNOS/c1-9-3-6-13(19-9)15(16)10-4-5-12-11(7-10)8-14(18)17(12)2/h3-7,15H,8H2,1-2H3
InChIKeyOQEILBWZBGOKOC-UHFFFAOYSA-N
XLogP4.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(1-bromo-2-methylpropyl)-1-methyl-3H-indol-2-one
CID 61098137
5-[bromo-(3-iodophenyl)methyl]-1-methyl-3H-indol-2-one
CID 61096337
5-[bromo-(3-chlorophenyl)methyl]-1-methyl-3H-indol-2-one
CID 61098342
5-[bromo-(2-chlorophenyl)methyl]-1-methyl-3H-indol-2-one
CID 61098949
5-(1-bromo-2,2,2-trifluoroethyl)-1-methyl-3H-indol-2-one
CID 61097937
5-(1-chloroethyl)-1-methyl-3H-indol-2-one
CID 61084186
5-[(1R)-1-hydroxyethyl]-1-methyl-3H-indol-2-one
CID 82758338
5-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-1-methyl-3H-indol-2-one
CID 79997257
5-[(5-chlorothiophen-2-yl)-hydroxymethyl]-1-methyl-3H-indol-2-one
CID 55050580
6-[bromo-(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 61096318
5-(1-hydroxy-2-methylpropyl)-1-methyl-3H-indol-2-one
CID 61087220
2-amino-2-(1-methyl-2-oxo-3H-indol-5-yl)acetamide
CID 116850751

Frequently Asked Questions

What is the IUPAC name of 5-[bromo-(5-methylthiophen-2-yl)methyl]-1-methyl-3H-indol-2-one?
The IUPAC name of 5-[bromo-(5-methylthiophen-2-yl)methyl]-1-methyl-3H-indol-2-one (CID 61097344) is 5-[bromo-(5-methylthiophen-2-yl)methyl]-1-methyl-3H-indol-2-one.
What is the SMILES notation for 5-[bromo-(5-methylthiophen-2-yl)methyl]-1-methyl-3H-indol-2-one?
The canonical SMILES for 5-[bromo-(5-methylthiophen-2-yl)methyl]-1-methyl-3H-indol-2-one is Cc1ccc(C(Br)c2ccc3c(c2)CC(=O)N3C)s1.
What is the InChIKey of 5-[bromo-(5-methylthiophen-2-yl)methyl]-1-methyl-3H-indol-2-one?
The InChIKey is OQEILBWZBGOKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNOS/c1-9-3-6-13(19-9)15(16)10-4-5-12-11(7-10)8-14(18)17(12)2/h3-7,15H,8H2,1-2H3.
What are the key properties of 5-[bromo-(5-methylthiophen-2-yl)methyl]-1-methyl-3H-indol-2-one?
5-[bromo-(5-methylthiophen-2-yl)methyl]-1-methyl-3H-indol-2-one has a molecular weight of 336.25 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(5-methylthiophen-2-yl)methyl]-1-methyl-3H-indol-2-one is sourced from PubChem (CID 61097344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).