(3S)-5-bromo-3-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxy-1-prop-2-ynylindol-2-one

C20H15BrClNO3 — CID 41338870

IUPAC(3S)-5-bromo-3-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxy-1-prop-2-ynylindol-2-one
SMILESC#CCN1C(=O)[C@](O)([C@H](C)C(=O)c2ccc(Cl)cc2)c2cc(Br)ccc21
InChIInChI=1S/C20H15BrClNO3/c1-3-10-23-17-9-6-14(21)11-16(17)20(26,19(23)25)12(2)18(24)13-4-7-15(22)8-5-13/h1,4-9,11-12,26H,10H2,2H3/t12-,20+/m1/s1
InChIKeyBXLZSYHJCGZPIG-ODXCJYRJSA-N
MW432.70 g/mol
LogP3.79
Rot. Bonds4

About (3S)-5-bromo-3-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxy-1-prop-2-ynylindol-2-one

(3S)-5-bromo-3-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxy-1-prop-2-ynylindol-2-one (PubChem CID 41338870) has the molecular formula C20H15BrClNO3 and a molecular weight of 432.70 g/mol. Its IUPAC name is (3S)-5-bromo-3-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxy-1-prop-2-ynylindol-2-one.

Molecular Properties

Compound Name(3S)-5-bromo-3-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxy-1-prop-2-ynylindol-2-one
PubChem CID41338870
Molecular FormulaC20H15BrClNO3
Molecular Weight432.70 g/mol
Exact Mass430.99
IUPAC Name(3S)-5-bromo-3-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxy-1-prop-2-ynylindol-2-one
SMILESC#CCN1C(=O)[C@](O)([C@H](C)C(=O)c2ccc(Cl)cc2)c2cc(Br)ccc21
InChIInChI=1S/C20H15BrClNO3/c1-3-10-23-17-9-6-14(21)11-16(17)20(26,19(23)25)12(2)18(24)13-4-7-15(22)8-5-13/h1,4-9,11-12,26H,10H2,2H3/t12-,20+/m1/s1
InChIKeyBXLZSYHJCGZPIG-ODXCJYRJSA-N
XLogP3.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.70
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S)-5-bromo-3-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxy-1-prop-2-ynylindol-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)-3-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]-1-ethyl-3-hydroxyindol-2-one
CID 7334078
(3S)-5-bromo-3-hydroxy-1-methyl-3-[(2S)-1-oxo-1-phenylpropan-2-yl]indol-2-one
CID 7281206
1-benzyl-3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxyindol-2-one
CID 2976468
5-bromo-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 3443629
5-bromo-3,3-dimethoxy-1-prop-2-ynylindol-2-one
CID 166441542
5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 2938115
5-bromo-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-(1-oxo-1-phenylpropan-2-yl)indol-2-one
CID 3611880
(3R)-5-bromo-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]-1-prop-2-ynylindol-2-one
CID 1290348
3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxy-1-(morpholin-4-ylmethyl)indol-2-one
CID 3841448
(3R)-3-[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxy-1-(morpholin-4-ylmethyl)indol-2-one
CID 1425681
5-bromo-1-[(4-bromophenyl)methyl]-3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 17077848
(3R)-5-bromo-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 7013974

Frequently Asked Questions

What is the IUPAC name of (3S)-5-bromo-3-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxy-1-prop-2-ynylindol-2-one?
The IUPAC name of (3S)-5-bromo-3-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxy-1-prop-2-ynylindol-2-one (CID 41338870) is (3S)-5-bromo-3-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxy-1-prop-2-ynylindol-2-one.
What is the SMILES notation for (3S)-5-bromo-3-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxy-1-prop-2-ynylindol-2-one?
The canonical SMILES for (3S)-5-bromo-3-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxy-1-prop-2-ynylindol-2-one is C#CCN1C(=O)[C@](O)([C@H](C)C(=O)c2ccc(Cl)cc2)c2cc(Br)ccc21.
What is the InChIKey of (3S)-5-bromo-3-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxy-1-prop-2-ynylindol-2-one?
The InChIKey is BXLZSYHJCGZPIG-ODXCJYRJSA-N. The full InChI is InChI=1S/C20H15BrClNO3/c1-3-10-23-17-9-6-14(21)11-16(17)20(26,19(23)25)12(2)18(24)13-4-7-15(22)8-5-13/h1,4-9,11-12,26H,10H2,2H3/t12-,20+/m1/s1.
What are the key properties of (3S)-5-bromo-3-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxy-1-prop-2-ynylindol-2-one?
(3S)-5-bromo-3-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxy-1-prop-2-ynylindol-2-one has a molecular weight of 432.70 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-bromo-3-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxy-1-prop-2-ynylindol-2-one is sourced from PubChem (CID 41338870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).