5-[(5-bromothiophen-2-yl)-hydroxymethyl]-3,3-dimethyl-1H-indol-2-one

C15H14BrNO2S — CID 80500303

IUPAC5-[(5-bromothiophen-2-yl)-hydroxymethyl]-3,3-dimethyl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2ccc(C(O)c3ccc(Br)s3)cc21
InChIInChI=1S/C15H14BrNO2S/c1-15(2)9-7-8(3-4-10(9)17-14(15)19)13(18)11-5-6-12(16)20-11/h3-7,13,18H,1-2H3,(H,17,19)
InChIKeyKFBSFRJETFZYNK-UHFFFAOYSA-N
MW352.25 g/mol
LogP3.82
Rot. Bonds2

About 5-[(5-bromothiophen-2-yl)-hydroxymethyl]-3,3-dimethyl-1H-indol-2-one

5-[(5-bromothiophen-2-yl)-hydroxymethyl]-3,3-dimethyl-1H-indol-2-one (PubChem CID 80500303) has the molecular formula C15H14BrNO2S and a molecular weight of 352.25 g/mol. Its IUPAC name is 5-[(5-bromothiophen-2-yl)-hydroxymethyl]-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

Compound Name5-[(5-bromothiophen-2-yl)-hydroxymethyl]-3,3-dimethyl-1H-indol-2-one
PubChem CID80500303
Molecular FormulaC15H14BrNO2S
Molecular Weight352.25 g/mol
Exact Mass350.99
IUPAC Name5-[(5-bromothiophen-2-yl)-hydroxymethyl]-3,3-dimethyl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2ccc(C(O)c3ccc(Br)s3)cc21
InChIInChI=1S/C15H14BrNO2S/c1-15(2)9-7-8(3-4-10(9)17-14(15)19)13(18)11-5-6-12(16)20-11/h3-7,13,18H,1-2H3,(H,17,19)
InChIKeyKFBSFRJETFZYNK-UHFFFAOYSA-N
XLogP3.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromothiophen-2-yl)-hydroxymethyl]-3,3-dimethyl-1H-indol-2-one?
The IUPAC name of 5-[(5-bromothiophen-2-yl)-hydroxymethyl]-3,3-dimethyl-1H-indol-2-one (CID 80500303) is 5-[(5-bromothiophen-2-yl)-hydroxymethyl]-3,3-dimethyl-1H-indol-2-one.
What is the SMILES notation for 5-[(5-bromothiophen-2-yl)-hydroxymethyl]-3,3-dimethyl-1H-indol-2-one?
The canonical SMILES for 5-[(5-bromothiophen-2-yl)-hydroxymethyl]-3,3-dimethyl-1H-indol-2-one is CC1(C)C(=O)Nc2ccc(C(O)c3ccc(Br)s3)cc21.
What is the InChIKey of 5-[(5-bromothiophen-2-yl)-hydroxymethyl]-3,3-dimethyl-1H-indol-2-one?
The InChIKey is KFBSFRJETFZYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO2S/c1-15(2)9-7-8(3-4-10(9)17-14(15)19)13(18)11-5-6-12(16)20-11/h3-7,13,18H,1-2H3,(H,17,19).
What are the key properties of 5-[(5-bromothiophen-2-yl)-hydroxymethyl]-3,3-dimethyl-1H-indol-2-one?
5-[(5-bromothiophen-2-yl)-hydroxymethyl]-3,3-dimethyl-1H-indol-2-one has a molecular weight of 352.25 g/mol, XLogP of 3.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromothiophen-2-yl)-hydroxymethyl]-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 80500303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).