(3S)-3-amino-5-chloro-3-(hydroxymethyl)-1H-indol-2-one

C9H9ClN2O2 — CID 130804081

IUPAC(3S)-3-amino-5-chloro-3-(hydroxymethyl)-1H-indol-2-one
SMILESN[C@@]1(CO)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C9H9ClN2O2/c10-5-1-2-7-6(3-5)9(11,4-13)8(14)12-7/h1-3,13H,4,11H2,(H,12,14)/t9-/m1/s1
InChIKeyPBPXPEHRDKGXAY-SECBINFHSA-N
MW212.64 g/mol
LogP0.44
Rot. Bonds1

About (3S)-3-amino-5-chloro-3-(hydroxymethyl)-1H-indol-2-one

(3S)-3-amino-5-chloro-3-(hydroxymethyl)-1H-indol-2-one (PubChem CID 130804081) has the molecular formula C9H9ClN2O2 and a molecular weight of 212.64 g/mol. Its IUPAC name is (3S)-3-amino-5-chloro-3-(hydroxymethyl)-1H-indol-2-one.

Molecular Properties

Compound Name(3S)-3-amino-5-chloro-3-(hydroxymethyl)-1H-indol-2-one
PubChem CID130804081
Molecular FormulaC9H9ClN2O2
Molecular Weight212.64 g/mol
Exact Mass212.04
IUPAC Name(3S)-3-amino-5-chloro-3-(hydroxymethyl)-1H-indol-2-one
SMILESN[C@@]1(CO)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C9H9ClN2O2/c10-5-1-2-7-6(3-5)9(11,4-13)8(14)12-7/h1-3,13H,4,11H2,(H,12,14)/t9-/m1/s1
InChIKeyPBPXPEHRDKGXAY-SECBINFHSA-N
XLogP0.44
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.64
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-3-ethyl-3-hydroxy-1H-indol-2-one
CID 159617645
(3S)-3-amino-6-bromo-3-(hydroxymethyl)-1H-indol-2-one
CID 130970138
1'-benzyl-5-chlorospiro[1H-indole-3,4'-piperidine]-2-one
CID 86180111
5-chloro-3-diphenylphosphoryl-3-hydroxy-1H-indol-2-one
CID 138968426
(3R)-5-chloro-3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1H-indol-2-one
CID 6957295
2-[(3S)-3-amino-2-oxo-1H-indol-3-yl]acetic acid
CID 134861638
5-chloro-3-(2-chlorophenyl)-3-[(2-hydroxy-1-phenylethyl)amino]-1H-indol-2-one
CID 19076370
5-chloro-3-(5-chloro-2-methoxyphenyl)-3-hydroxy-1H-indol-2-one
CID 67428748
5-chlorospiro[1H-indole-3,4'-oxane]-2-one
CID 106701967
5-chloro-3-(2-chloro-4-fluorophenyl)-3-hydroxy-1H-indol-2-one
CID 18753035
4'-amino-5-chloro-1',1'-dioxospiro[1H-indole-3,3'-2H-1,2,5-thiadiazole]-2-one
CID 137321300
3'-benzyl-5-chlorospiro[1H-indole-3,5'-imidazolidine]-2,2',4'-trione
CID 58017128

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-5-chloro-3-(hydroxymethyl)-1H-indol-2-one?
The IUPAC name of (3S)-3-amino-5-chloro-3-(hydroxymethyl)-1H-indol-2-one (CID 130804081) is (3S)-3-amino-5-chloro-3-(hydroxymethyl)-1H-indol-2-one.
What is the SMILES notation for (3S)-3-amino-5-chloro-3-(hydroxymethyl)-1H-indol-2-one?
The canonical SMILES for (3S)-3-amino-5-chloro-3-(hydroxymethyl)-1H-indol-2-one is N[C@@]1(CO)C(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of (3S)-3-amino-5-chloro-3-(hydroxymethyl)-1H-indol-2-one?
The InChIKey is PBPXPEHRDKGXAY-SECBINFHSA-N. The full InChI is InChI=1S/C9H9ClN2O2/c10-5-1-2-7-6(3-5)9(11,4-13)8(14)12-7/h1-3,13H,4,11H2,(H,12,14)/t9-/m1/s1.
What are the key properties of (3S)-3-amino-5-chloro-3-(hydroxymethyl)-1H-indol-2-one?
(3S)-3-amino-5-chloro-3-(hydroxymethyl)-1H-indol-2-one has a molecular weight of 212.64 g/mol, XLogP of 0.44, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-5-chloro-3-(hydroxymethyl)-1H-indol-2-one is sourced from PubChem (CID 130804081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).