5-[bromo-(5-methylfuran-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one

C16H16BrNO2 — CID 80500932

IUPAC5-[bromo-(5-methylfuran-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one
SMILESCc1ccc(C(Br)c2ccc3c(c2)C(C)(C)C(=O)N3)o1
InChIInChI=1S/C16H16BrNO2/c1-9-4-7-13(20-9)14(17)10-5-6-12-11(8-10)16(2,3)15(19)18-12/h4-8,14H,1-3H3,(H,18,19)
InChIKeyCMIOUJVFTUEBBX-UHFFFAOYSA-N
MW334.21 g/mol
LogP4.30
Rot. Bonds2

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

5-[bromo-(5-methylfuran-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one (PubChem CID 80500932) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is 5-[bromo-(5-methylfuran-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

Compound Name5-[bromo-(5-methylfuran-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one
PubChem CID80500932
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name5-[bromo-(5-methylfuran-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one
SMILESCc1ccc(C(Br)c2ccc3c(c2)C(C)(C)C(=O)N3)o1
InChIInChI=1S/C16H16BrNO2/c1-9-4-7-13(20-9)14(17)10-5-6-12-11(8-10)16(2,3)15(19)18-12/h4-8,14H,1-3H3,(H,18,19)
InChIKeyCMIOUJVFTUEBBX-UHFFFAOYSA-N
XLogP4.30
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[bromo-(5-chlorofuran-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one
CID 106689183
5-[(5-bromofuran-2-yl)-hydroxymethyl]-3,3-dimethyl-1H-indol-2-one
CID 80500225
5-(1-bromo-2-cyclopropylpropyl)-3,3-dimethyl-1H-indol-2-one
CID 83148974
5-[(1R)-1-aminoethyl]-3,3-dimethyl-1H-indol-2-one
CID 82758114
5-(1-bromopentyl)-3,3-dimethyl-1H-indol-2-one
CID 80501207
5-[3-bicyclo[3.1.0]hexanyl(bromo)methyl]-3,3-dimethyl-1H-indol-2-one
CID 80500093
5-(1-bromo-2-ethylhexyl)-3,3-dimethyl-1H-indol-2-one
CID 80500092
5-(2-amino-1-hydroxypropyl)-3,3-dimethyl-1H-indol-2-one
CID 82496319
5-(1-chloro-2,2-dimethylpropyl)-3,3-dimethyl-1H-indol-2-one
CID 80501056
5-[hydroxy-(3-methylphenyl)methyl]-3,3-dimethyl-1H-indol-2-one
CID 79015068
5-(1-hydroxy-3-methylbutyl)-3,3-dimethyl-1H-indol-2-one
CID 79015226
5-[chloro-(3-methylfuran-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one
CID 80501256

Frequently Asked Questions

What is the IUPAC name of 5-[bromo-(5-methylfuran-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one?
The IUPAC name of 5-[bromo-(5-methylfuran-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one (CID 80500932) is 5-[bromo-(5-methylfuran-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one.
What is the SMILES notation for 5-[bromo-(5-methylfuran-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one?
The canonical SMILES for 5-[bromo-(5-methylfuran-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one is Cc1ccc(C(Br)c2ccc3c(c2)C(C)(C)C(=O)N3)o1.
What is the InChIKey of 5-[bromo-(5-methylfuran-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one?
The InChIKey is CMIOUJVFTUEBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-9-4-7-13(20-9)14(17)10-5-6-12-11(8-10)16(2,3)15(19)18-12/h4-8,14H,1-3H3,(H,18,19).
What are the key properties of 5-[bromo-(5-methylfuran-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one?
5-[bromo-(5-methylfuran-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one has a molecular weight of 334.21 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(5-methylfuran-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 80500932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).