(3R)-5-bromo-3-hydroxy-1-methyl-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one

C19H16BrNO3 — CID 93045540

IUPAC(3R)-5-bromo-3-hydroxy-1-methyl-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one
SMILESCN1C(=O)[C@@](O)(CC(=O)/C=C\c2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/C19H16BrNO3/c1-21-17-10-8-14(20)11-16(17)19(24,18(21)23)12-15(22)9-7-13-5-3-2-4-6-13/h2-11,24H,12H2,1H3/b9-7-/t19-/m1/s1
InChIKeyCOTKAJPNMKURPV-GXVATQTDSA-N
MW386.25 g/mol
LogP3.29
Rot. Bonds4

About (3R)-5-bromo-3-hydroxy-1-methyl-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one

(3R)-5-bromo-3-hydroxy-1-methyl-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one (PubChem CID 93045540) has the molecular formula C19H16BrNO3 and a molecular weight of 386.25 g/mol. Its IUPAC name is (3R)-5-bromo-3-hydroxy-1-methyl-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one.

Molecular Properties

Compound Name(3R)-5-bromo-3-hydroxy-1-methyl-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one
PubChem CID93045540
Molecular FormulaC19H16BrNO3
Molecular Weight386.25 g/mol
Exact Mass385.03
IUPAC Name(3R)-5-bromo-3-hydroxy-1-methyl-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one
SMILESCN1C(=O)[C@@](O)(CC(=O)/C=C\c2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/C19H16BrNO3/c1-21-17-10-8-14(20)11-16(17)19(24,18(21)23)12-15(22)9-7-13-5-3-2-4-6-13/h2-11,24H,12H2,1H3/b9-7-/t19-/m1/s1
InChIKeyCOTKAJPNMKURPV-GXVATQTDSA-N
XLogP3.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3R)-5-bromo-3-hydroxy-1-methyl-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-5-bromo-3-hydroxy-1-methyl-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one
CID 93045541
(3R)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-methylindol-2-one
CID 1322583
5-bromo-3-hydroxy-3-[(E)-2-oxo-4-phenylbut-3-enyl]-1-(thiophen-2-ylmethyl)indol-2-one
CID 17131320
3-hydroxy-1-methyl-3-(2-oxo-6-phenylhexa-3,5-dienyl)indol-2-one
CID 2914014
5-bromo-3-hydroxy-3-(2-oxo-6-phenylhexa-3,5-dienyl)-1-prop-2-ynylindol-2-one
CID 3366863
(3R)-5-bromo-3-hydroxy-1-methyl-3-(2-methylprop-2-enyl)indol-2-one
CID 102579901
(3R)-5-bromo-3-hydroxy-1-methyl-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one
CID 7410847
3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1-propylindol-2-one
CID 4209086
3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 3791148
(3S)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-propylindol-2-one
CID 7280050
(3S)-5-chloro-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[(E)-2-oxo-4-phenylbut-3-enyl]indol-2-one
CID 40875410
(3S)-3-[(Z)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-1-ethyl-3-hydroxyindol-2-one
CID 92953111

Frequently Asked Questions

What is the IUPAC name of (3R)-5-bromo-3-hydroxy-1-methyl-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one?
The IUPAC name of (3R)-5-bromo-3-hydroxy-1-methyl-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one (CID 93045540) is (3R)-5-bromo-3-hydroxy-1-methyl-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one.
What is the SMILES notation for (3R)-5-bromo-3-hydroxy-1-methyl-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one?
The canonical SMILES for (3R)-5-bromo-3-hydroxy-1-methyl-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one is CN1C(=O)[C@@](O)(CC(=O)/C=C\c2ccccc2)c2cc(Br)ccc21.
What is the InChIKey of (3R)-5-bromo-3-hydroxy-1-methyl-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one?
The InChIKey is COTKAJPNMKURPV-GXVATQTDSA-N. The full InChI is InChI=1S/C19H16BrNO3/c1-21-17-10-8-14(20)11-16(17)19(24,18(21)23)12-15(22)9-7-13-5-3-2-4-6-13/h2-11,24H,12H2,1H3/b9-7-/t19-/m1/s1.
What are the key properties of (3R)-5-bromo-3-hydroxy-1-methyl-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one?
(3R)-5-bromo-3-hydroxy-1-methyl-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one has a molecular weight of 386.25 g/mol, XLogP of 3.29, 4 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-1-methyl-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one is sourced from PubChem (CID 93045540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).