5-(5-bromopentoxy)-3,3-dimethyl-1H-indol-2-one

C15H20BrNO2 — CID 13084685

IUPAC5-(5-bromopentoxy)-3,3-dimethyl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2ccc(OCCCCCBr)cc21
InChIInChI=1S/C15H20BrNO2/c1-15(2)12-10-11(19-9-5-3-4-8-16)6-7-13(12)17-14(15)18/h6-7,10H,3-5,8-9H2,1-2H3,(H,17,18)
InChIKeyHZZTZNUTUOZIMO-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.86
Rot. Bonds6

About 5-(5-bromopentoxy)-3,3-dimethyl-1H-indol-2-one

5-(5-bromopentoxy)-3,3-dimethyl-1H-indol-2-one (PubChem CID 13084685) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 5-(5-bromopentoxy)-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

Compound Name5-(5-bromopentoxy)-3,3-dimethyl-1H-indol-2-one
PubChem CID13084685
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name5-(5-bromopentoxy)-3,3-dimethyl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2ccc(OCCCCCBr)cc21
InChIInChI=1S/C15H20BrNO2/c1-15(2)12-10-11(19-9-5-3-4-8-16)6-7-13(12)17-14(15)18/h6-7,10H,3-5,8-9H2,1-2H3,(H,17,18)
InChIKeyHZZTZNUTUOZIMO-UHFFFAOYSA-N
XLogP3.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(4-methoxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one
CID 13084632
5-(4-benzylsulfanylbutoxy)-3,3-dimethyl-1H-indol-2-one
CID 13084679
5-[4-(4-fluorophenyl)sulfinylbutoxy]-3,3-dimethyl-1H-indol-2-one
CID 13084651
5-[4-(3,4-dimethoxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one
CID 13084618
5-(4-benzylsulfinylbutoxy)-3,3-dimethyl-1H-indol-2-one
CID 13084680
5-[4-(4-tert-butylphenyl)sulfonylbutoxy]-3,3-dimethyl-1H-indol-2-one
CID 13084617
5-[4-(3,5-dichloro-4-hydroxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one
CID 13084631
3,3-dimethyl-5-(oxiran-2-ylmethoxy)-1H-indol-2-one
CID 10082710
5-(bromomethyl)-3,3-dimethyl-1H-indol-2-one
CID 80500983
5-(2-bromoacetyl)-3,3-dimethyl-1H-indol-2-one
CID 10684264
5-[4-(4-chlorophenyl)sulfanyloxyiminobutoxy]-3,3-dimethyl-1H-indol-2-one
CID 88692279
2-(9-bromononoxy)-6-methylnaphthalene
CID 118670324

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromopentoxy)-3,3-dimethyl-1H-indol-2-one?
The IUPAC name of 5-(5-bromopentoxy)-3,3-dimethyl-1H-indol-2-one (CID 13084685) is 5-(5-bromopentoxy)-3,3-dimethyl-1H-indol-2-one.
What is the SMILES notation for 5-(5-bromopentoxy)-3,3-dimethyl-1H-indol-2-one?
The canonical SMILES for 5-(5-bromopentoxy)-3,3-dimethyl-1H-indol-2-one is CC1(C)C(=O)Nc2ccc(OCCCCCBr)cc21.
What is the InChIKey of 5-(5-bromopentoxy)-3,3-dimethyl-1H-indol-2-one?
The InChIKey is HZZTZNUTUOZIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-15(2)12-10-11(19-9-5-3-4-8-16)6-7-13(12)17-14(15)18/h6-7,10H,3-5,8-9H2,1-2H3,(H,17,18).
What are the key properties of 5-(5-bromopentoxy)-3,3-dimethyl-1H-indol-2-one?
5-(5-bromopentoxy)-3,3-dimethyl-1H-indol-2-one has a molecular weight of 326.23 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromopentoxy)-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 13084685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).