5-bromo-3,3-dimethoxy-1-prop-2-ynylindol-2-one

C13H12BrNO3 — CID 166441542

IUPAC5-bromo-3,3-dimethoxy-1-prop-2-ynylindol-2-one
SMILESC#CCN1C(=O)C(OC)(OC)c2cc(Br)ccc21
InChIInChI=1S/C13H12BrNO3/c1-4-7-15-11-6-5-9(14)8-10(11)13(17-2,18-3)12(15)16/h1,5-6,8H,7H2,2-3H3
InChIKeyCAKKFPQVHDURKB-UHFFFAOYSA-N
MW310.15 g/mol
LogP1.87
Rot. Bonds3

About 5-bromo-3,3-dimethoxy-1-prop-2-ynylindol-2-one

5-bromo-3,3-dimethoxy-1-prop-2-ynylindol-2-one (PubChem CID 166441542) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is 5-bromo-3,3-dimethoxy-1-prop-2-ynylindol-2-one.

Molecular Properties

Compound Name5-bromo-3,3-dimethoxy-1-prop-2-ynylindol-2-one
PubChem CID166441542
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Name5-bromo-3,3-dimethoxy-1-prop-2-ynylindol-2-one
SMILESC#CCN1C(=O)C(OC)(OC)c2cc(Br)ccc21
InChIInChI=1S/C13H12BrNO3/c1-4-7-15-11-6-5-9(14)8-10(11)13(17-2,18-3)12(15)16/h1,5-6,8H,7H2,2-3H3
InChIKeyCAKKFPQVHDURKB-UHFFFAOYSA-N
XLogP1.87
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 2938115
(3S)-5-bromo-3-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 41338870
(3R)-5-bromo-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 7013974
5-bromo-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 3443629
(3R)-5-bromo-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]-1-prop-2-ynylindol-2-one
CID 1290348
5-bromo-1-(hydroxymethyl)-3,3-dimethylindol-2-one
CID 58031734
5-bromo-3-hydroxy-3-(2-oxo-6-phenylhexa-3,5-dienyl)-1-prop-2-ynylindol-2-one
CID 3366863
5-bromo-3,3-dimethyl-1-(2-oxopropyl)indol-2-one
CID 170376462
(3S,3'S)-1-prop-2-ynyl-3'-(3,4,5-trimethoxyphenyl)spiro[indole-3,2'-oxirane]-2-one
CID 135000928
3,3-dimethoxy-1-[(3-methoxyphenyl)methyl]-2-oxoindole-5-carbonitrile
CID 10688384
1-benzyl-5-bromo-3,3-difluoroindol-2-one
CID 102306574
(3R)-5-bromo-1-ethyl-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 7281241

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3,3-dimethoxy-1-prop-2-ynylindol-2-one?
The IUPAC name of 5-bromo-3,3-dimethoxy-1-prop-2-ynylindol-2-one (CID 166441542) is 5-bromo-3,3-dimethoxy-1-prop-2-ynylindol-2-one.
What is the SMILES notation for 5-bromo-3,3-dimethoxy-1-prop-2-ynylindol-2-one?
The canonical SMILES for 5-bromo-3,3-dimethoxy-1-prop-2-ynylindol-2-one is C#CCN1C(=O)C(OC)(OC)c2cc(Br)ccc21.
What is the InChIKey of 5-bromo-3,3-dimethoxy-1-prop-2-ynylindol-2-one?
The InChIKey is CAKKFPQVHDURKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c1-4-7-15-11-6-5-9(14)8-10(11)13(17-2,18-3)12(15)16/h1,5-6,8H,7H2,2-3H3.
What are the key properties of 5-bromo-3,3-dimethoxy-1-prop-2-ynylindol-2-one?
5-bromo-3,3-dimethoxy-1-prop-2-ynylindol-2-one has a molecular weight of 310.15 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3,3-dimethoxy-1-prop-2-ynylindol-2-one is sourced from PubChem (CID 166441542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).