(3S)-1-chloro-3-(2-ethoxyphenyl)-3-hydroxyindol-2-one

C16H14ClNO3 — CID 90849245

IUPAC(3S)-1-chloro-3-(2-ethoxyphenyl)-3-hydroxyindol-2-one
SMILESCCOc1ccccc1[C@]1(O)C(=O)N(Cl)c2ccccc21
InChIInChI=1S/C16H14ClNO3/c1-2-21-14-10-6-4-8-12(14)16(20)11-7-3-5-9-13(11)18(17)15(16)19/h3-10,20H,2H2,1H3/t16-/m0/s1
InChIKeyHBRPIEYXACTTAT-INIZCTEOSA-N
MW303.75 g/mol
LogP2.82
Rot. Bonds3

About (3S)-1-chloro-3-(2-ethoxyphenyl)-3-hydroxyindol-2-one

(3S)-1-chloro-3-(2-ethoxyphenyl)-3-hydroxyindol-2-one (PubChem CID 90849245) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is (3S)-1-chloro-3-(2-ethoxyphenyl)-3-hydroxyindol-2-one.

Molecular Properties

Compound Name(3S)-1-chloro-3-(2-ethoxyphenyl)-3-hydroxyindol-2-one
PubChem CID90849245
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Name(3S)-1-chloro-3-(2-ethoxyphenyl)-3-hydroxyindol-2-one
SMILESCCOc1ccccc1[C@]1(O)C(=O)N(Cl)c2ccccc21
InChIInChI=1S/C16H14ClNO3/c1-2-21-14-10-6-4-8-12(14)16(20)11-7-3-5-9-13(11)18(17)15(16)19/h3-10,20H,2H2,1H3/t16-/m0/s1
InChIKeyHBRPIEYXACTTAT-INIZCTEOSA-N
XLogP2.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-chloro-3-(2-ethoxyphenyl)-3-hydroxyindol-2-one?
The IUPAC name of (3S)-1-chloro-3-(2-ethoxyphenyl)-3-hydroxyindol-2-one (CID 90849245) is (3S)-1-chloro-3-(2-ethoxyphenyl)-3-hydroxyindol-2-one.
What is the SMILES notation for (3S)-1-chloro-3-(2-ethoxyphenyl)-3-hydroxyindol-2-one?
The canonical SMILES for (3S)-1-chloro-3-(2-ethoxyphenyl)-3-hydroxyindol-2-one is CCOc1ccccc1[C@]1(O)C(=O)N(Cl)c2ccccc21.
What is the InChIKey of (3S)-1-chloro-3-(2-ethoxyphenyl)-3-hydroxyindol-2-one?
The InChIKey is HBRPIEYXACTTAT-INIZCTEOSA-N. The full InChI is InChI=1S/C16H14ClNO3/c1-2-21-14-10-6-4-8-12(14)16(20)11-7-3-5-9-13(11)18(17)15(16)19/h3-10,20H,2H2,1H3/t16-/m0/s1.
What are the key properties of (3S)-1-chloro-3-(2-ethoxyphenyl)-3-hydroxyindol-2-one?
(3S)-1-chloro-3-(2-ethoxyphenyl)-3-hydroxyindol-2-one has a molecular weight of 303.75 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-chloro-3-(2-ethoxyphenyl)-3-hydroxyindol-2-one is sourced from PubChem (CID 90849245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).