(3R)-5-chloro-3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1H-indol-2-one

C18H14ClNO3 — CID 6957295

IUPAC(3R)-5-chloro-3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1H-indol-2-one
SMILESO=C(C=Cc1ccccc1)C[C@]1(O)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C18H14ClNO3/c19-13-7-9-16-15(10-13)18(23,17(22)20-16)11-14(21)8-6-12-4-2-1-3-5-12/h1-10,23H,11H2,(H,20,22)/t18-/m1/s1
InChIKeyDJKAQRZCSJVIRP-GOSISDBHSA-N
MW327.77 g/mol
LogP3.15
Rot. Bonds4

About (3R)-5-chloro-3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1H-indol-2-one

(3R)-5-chloro-3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1H-indol-2-one (PubChem CID 6957295) has the molecular formula C18H14ClNO3 and a molecular weight of 327.77 g/mol. Its IUPAC name is (3R)-5-chloro-3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1H-indol-2-one.

Molecular Properties

Compound Name(3R)-5-chloro-3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1H-indol-2-one
PubChem CID6957295
Molecular FormulaC18H14ClNO3
Molecular Weight327.77 g/mol
Exact Mass327.07
IUPAC Name(3R)-5-chloro-3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1H-indol-2-one
SMILESO=C(C=Cc1ccccc1)C[C@]1(O)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C18H14ClNO3/c19-13-7-9-16-15(10-13)18(23,17(22)20-16)11-14(21)8-6-12-4-2-1-3-5-12/h1-10,23H,11H2,(H,20,22)/t18-/m1/s1
InChIKeyDJKAQRZCSJVIRP-GOSISDBHSA-N
XLogP3.15
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1H-indol-2-one
CID 2898049
(3S)-3-[(Z)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-chloro-3-hydroxy-1H-indol-2-one
CID 2301068
(3S)-3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-chloro-3-hydroxy-1H-indol-2-one
CID 1331137
(3S)-5-chloro-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[(E)-2-oxo-4-phenylbut-3-enyl]indol-2-one
CID 40875410
(3S)-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(E)-2-oxo-4-phenylbut-3-enyl]indol-2-one
CID 40875319
3-[2-(2-bromophenyl)-2-oxoethyl]-5-chloro-3-hydroxy-1H-indol-2-one
CID 46360603
5-chloro-3-ethyl-3-hydroxy-1H-indol-2-one
CID 159617645
(3R)-5-chloro-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 957686
(3R)-5-chloro-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 886897
(3R)-5-chloro-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 796025
(3S)-3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-3-hydroxy-5-methyl-1H-indol-2-one
CID 29434527
3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-3-hydroxy-5-methyl-1H-indol-2-one
CID 3805692

Frequently Asked Questions

What is the IUPAC name of (3R)-5-chloro-3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1H-indol-2-one?
The IUPAC name of (3R)-5-chloro-3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1H-indol-2-one (CID 6957295) is (3R)-5-chloro-3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1H-indol-2-one.
What is the SMILES notation for (3R)-5-chloro-3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1H-indol-2-one?
The canonical SMILES for (3R)-5-chloro-3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1H-indol-2-one is O=C(C=Cc1ccccc1)C[C@]1(O)C(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of (3R)-5-chloro-3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1H-indol-2-one?
The InChIKey is DJKAQRZCSJVIRP-GOSISDBHSA-N. The full InChI is InChI=1S/C18H14ClNO3/c19-13-7-9-16-15(10-13)18(23,17(22)20-16)11-14(21)8-6-12-4-2-1-3-5-12/h1-10,23H,11H2,(H,20,22)/t18-/m1/s1.
What are the key properties of (3R)-5-chloro-3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1H-indol-2-one?
(3R)-5-chloro-3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1H-indol-2-one has a molecular weight of 327.77 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-chloro-3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1H-indol-2-one is sourced from PubChem (CID 6957295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).