5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one

C21H18BrNO5 — CID 2938115

IUPAC5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
SMILESC#CCN1C(=O)C(O)(CC(=O)c2ccc(OC)c(OC)c2)c2cc(Br)ccc21
InChIInChI=1S/C21H18BrNO5/c1-4-9-23-16-7-6-14(22)11-15(16)21(26,20(23)25)12-17(24)13-5-8-18(27-2)19(10-13)28-3/h1,5-8,10-11,26H,9,12H2,2-3H3
InChIKeyHJGXHTYVRYKSMB-UHFFFAOYSA-N
MW444.28 g/mol
LogP2.91
Rot. Bonds6

About 5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one

5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one (PubChem CID 2938115) has the molecular formula C21H18BrNO5 and a molecular weight of 444.28 g/mol. Its IUPAC name is 5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one.

Molecular Properties

Compound Name5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
PubChem CID2938115
Molecular FormulaC21H18BrNO5
Molecular Weight444.28 g/mol
Exact Mass443.04
IUPAC Name5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
SMILESC#CCN1C(=O)C(O)(CC(=O)c2ccc(OC)c(OC)c2)c2cc(Br)ccc21
InChIInChI=1S/C21H18BrNO5/c1-4-9-23-16-7-6-14(22)11-15(16)21(26,20(23)25)12-17(24)13-5-8-18(27-2)19(10-13)28-3/h1,5-8,10-11,26H,9,12H2,2-3H3
InChIKeyHJGXHTYVRYKSMB-UHFFFAOYSA-N
XLogP2.91
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.28
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one
CID 1302429
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
(3R)-5-bromo-1-ethyl-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 7281241
(3S)-5-bromo-1-ethyl-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 7281242
(3R)-5-bromo-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 7013974
5-bromo-1-[(4-bromophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 17077866
(3S)-1-benzyl-5-bromo-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 1252656
5-bromo-1-ethyl-3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 17077572
(3R)-5-chloro-1-[(2-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 2243141
(3R)-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one
CID 796057
(3R)-1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 2208142

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one?
The IUPAC name of 5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one (CID 2938115) is 5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one.
What is the SMILES notation for 5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one?
The canonical SMILES for 5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one is C#CCN1C(=O)C(O)(CC(=O)c2ccc(OC)c(OC)c2)c2cc(Br)ccc21.
What is the InChIKey of 5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one?
The InChIKey is HJGXHTYVRYKSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO5/c1-4-9-23-16-7-6-14(22)11-15(16)21(26,20(23)25)12-17(24)13-5-8-18(27-2)19(10-13)28-3/h1,5-8,10-11,26H,9,12H2,2-3H3.
What are the key properties of 5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one?
5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one has a molecular weight of 444.28 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one is sourced from PubChem (CID 2938115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).