(3R)-5-bromo-3-hydroxy-3-phenacyl-1-propylindol-2-one

C19H18BrNO3 — CID 7357384

IUPAC(3R)-5-bromo-3-hydroxy-3-phenacyl-1-propylindol-2-one
SMILESCCCN1C(=O)[C@@](O)(CC(=O)c2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/C19H18BrNO3/c1-2-10-21-16-9-8-14(20)11-15(16)19(24,18(21)23)12-17(22)13-6-4-3-5-7-13/h3-9,11,24H,2,10,12H2,1H3/t19-/m1/s1
InChIKeyDMMHANPSIRPGIM-LJQANCHMSA-N
MW388.26 g/mol
LogP3.67
Rot. Bonds5

About (3R)-5-bromo-3-hydroxy-3-phenacyl-1-propylindol-2-one

(3R)-5-bromo-3-hydroxy-3-phenacyl-1-propylindol-2-one (PubChem CID 7357384) has the molecular formula C19H18BrNO3 and a molecular weight of 388.26 g/mol. Its IUPAC name is (3R)-5-bromo-3-hydroxy-3-phenacyl-1-propylindol-2-one.

Molecular Properties

Compound Name(3R)-5-bromo-3-hydroxy-3-phenacyl-1-propylindol-2-one
PubChem CID7357384
Molecular FormulaC19H18BrNO3
Molecular Weight388.26 g/mol
Exact Mass387.05
IUPAC Name(3R)-5-bromo-3-hydroxy-3-phenacyl-1-propylindol-2-one
SMILESCCCN1C(=O)[C@@](O)(CC(=O)c2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/C19H18BrNO3/c1-2-10-21-16-9-8-14(20)11-15(16)19(24,18(21)23)12-17(22)13-6-4-3-5-7-13/h3-9,11,24H,2,10,12H2,1H3/t19-/m1/s1
InChIKeyDMMHANPSIRPGIM-LJQANCHMSA-N
XLogP3.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.26
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-5-bromo-3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one
CID 7013573
(3S)-5-bromo-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 124536071
(3S)-5-bromo-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 40774019
5-bromo-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)-1-propylindol-2-one
CID 4637449
(3S)-5-bromo-3-hydroxy-3-phenacyl-1-prop-2-enylindol-2-one
CID 1075401
5-bromo-1-butyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
CID 3419310
(3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
CID 98241999
5-bromo-1-butyl-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
CID 17077544
5-bromo-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one
CID 17077782
(3R)-5-bromo-1-butyl-3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 41138575
(3R)-5-bromo-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]-1-propylindol-2-one
CID 7275939
5-bromo-3-hydroxy-3-phenacyl-1-(piperidin-1-ylmethyl)indol-2-one
CID 134119581

Frequently Asked Questions

What is the IUPAC name of (3R)-5-bromo-3-hydroxy-3-phenacyl-1-propylindol-2-one?
The IUPAC name of (3R)-5-bromo-3-hydroxy-3-phenacyl-1-propylindol-2-one (CID 7357384) is (3R)-5-bromo-3-hydroxy-3-phenacyl-1-propylindol-2-one.
What is the SMILES notation for (3R)-5-bromo-3-hydroxy-3-phenacyl-1-propylindol-2-one?
The canonical SMILES for (3R)-5-bromo-3-hydroxy-3-phenacyl-1-propylindol-2-one is CCCN1C(=O)[C@@](O)(CC(=O)c2ccccc2)c2cc(Br)ccc21.
What is the InChIKey of (3R)-5-bromo-3-hydroxy-3-phenacyl-1-propylindol-2-one?
The InChIKey is DMMHANPSIRPGIM-LJQANCHMSA-N. The full InChI is InChI=1S/C19H18BrNO3/c1-2-10-21-16-9-8-14(20)11-15(16)19(24,18(21)23)12-17(22)13-6-4-3-5-7-13/h3-9,11,24H,2,10,12H2,1H3/t19-/m1/s1.
What are the key properties of (3R)-5-bromo-3-hydroxy-3-phenacyl-1-propylindol-2-one?
(3R)-5-bromo-3-hydroxy-3-phenacyl-1-propylindol-2-one has a molecular weight of 388.26 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-bromo-3-hydroxy-3-phenacyl-1-propylindol-2-one is sourced from PubChem (CID 7357384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).