(3S)-1-(2,6-dichlorophenyl)-3-(3-hydroxypropyliminomethyl)-3H-indol-2-one

C18H16Cl2N2O2 — CID 7000535

IUPAC(3S)-1-(2,6-dichlorophenyl)-3-(3-hydroxypropyliminomethyl)-3H-indol-2-one
SMILESO=C1[C@H](/C=N/CCCO)c2ccccc2N1c1c(Cl)cccc1Cl
InChIInChI=1S/C18H16Cl2N2O2/c19-14-6-3-7-15(20)17(14)22-16-8-2-1-5-12(16)13(18(22)24)11-21-9-4-10-23/h1-3,5-8,11,13,23H,4,9-10H2/b21-11+/t13-/m1/s1
InChIKeyXJHQGRPVZRHVBJ-SRRANQMSSA-N
MW363.24 g/mol
LogP4.21
Rot. Bonds5

About (3S)-1-(2,6-dichlorophenyl)-3-(3-hydroxypropyliminomethyl)-3H-indol-2-one

(3S)-1-(2,6-dichlorophenyl)-3-(3-hydroxypropyliminomethyl)-3H-indol-2-one (PubChem CID 7000535) has the molecular formula C18H16Cl2N2O2 and a molecular weight of 363.24 g/mol. Its IUPAC name is (3S)-1-(2,6-dichlorophenyl)-3-(3-hydroxypropyliminomethyl)-3H-indol-2-one.

Molecular Properties

Compound Name(3S)-1-(2,6-dichlorophenyl)-3-(3-hydroxypropyliminomethyl)-3H-indol-2-one
PubChem CID7000535
Molecular FormulaC18H16Cl2N2O2
Molecular Weight363.24 g/mol
Exact Mass362.06
IUPAC Name(3S)-1-(2,6-dichlorophenyl)-3-(3-hydroxypropyliminomethyl)-3H-indol-2-one
SMILESO=C1[C@H](/C=N/CCCO)c2ccccc2N1c1c(Cl)cccc1Cl
InChIInChI=1S/C18H16Cl2N2O2/c19-14-6-3-7-15(20)17(14)22-16-8-2-1-5-12(16)13(18(22)24)11-21-9-4-10-23/h1-3,5-8,11,13,23H,4,9-10H2/b21-11+/t13-/m1/s1
InChIKeyXJHQGRPVZRHVBJ-SRRANQMSSA-N
XLogP4.21
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4S)-2-(2,3-dichlorophenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7057848
1-(2,6-dichlorophenyl)-3-methyl-3H-indol-2-one
CID 160578438
2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]ethyl-dimethylazanium
CID 9312174
(4S)-2-(5-chloro-2-methoxyphenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7309651
1-(2-chlorophenyl)-5-[3-(dimethylamino)propyliminomethyl]-1,3-diazinane-2,4,6-trione
CID 7368322
3-(N-benzyl-C-methylcarbonimidoyl)-1-(2,6-dichlorophenyl)-3H-indol-2-one
CID 7547806
2-(2-chlorophenyl)-4-(2-methylpropyliminomethyl)-4H-isoquinoline-1,3-dione
CID 9312037
3-[[2-(3-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]propyl-dimethylazanium
CID 9312162
(4S)-4-(2-hydroxyethyliminomethyl)-2-(4-methylphenyl)-4H-isoquinoline-1,3-dione
CID 7640283
(4R)-2-(2-chlorophenyl)-4-(pyridin-4-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7481654
(4S)-4-[2-(4-chlorophenyl)ethyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione
CID 9312272
3-(2-chlorophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 115009998

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,6-dichlorophenyl)-3-(3-hydroxypropyliminomethyl)-3H-indol-2-one?
The IUPAC name of (3S)-1-(2,6-dichlorophenyl)-3-(3-hydroxypropyliminomethyl)-3H-indol-2-one (CID 7000535) is (3S)-1-(2,6-dichlorophenyl)-3-(3-hydroxypropyliminomethyl)-3H-indol-2-one.
What is the SMILES notation for (3S)-1-(2,6-dichlorophenyl)-3-(3-hydroxypropyliminomethyl)-3H-indol-2-one?
The canonical SMILES for (3S)-1-(2,6-dichlorophenyl)-3-(3-hydroxypropyliminomethyl)-3H-indol-2-one is O=C1[C@H](/C=N/CCCO)c2ccccc2N1c1c(Cl)cccc1Cl.
What is the InChIKey of (3S)-1-(2,6-dichlorophenyl)-3-(3-hydroxypropyliminomethyl)-3H-indol-2-one?
The InChIKey is XJHQGRPVZRHVBJ-SRRANQMSSA-N. The full InChI is InChI=1S/C18H16Cl2N2O2/c19-14-6-3-7-15(20)17(14)22-16-8-2-1-5-12(16)13(18(22)24)11-21-9-4-10-23/h1-3,5-8,11,13,23H,4,9-10H2/b21-11+/t13-/m1/s1.
What are the key properties of (3S)-1-(2,6-dichlorophenyl)-3-(3-hydroxypropyliminomethyl)-3H-indol-2-one?
(3S)-1-(2,6-dichlorophenyl)-3-(3-hydroxypropyliminomethyl)-3H-indol-2-one has a molecular weight of 363.24 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,6-dichlorophenyl)-3-(3-hydroxypropyliminomethyl)-3H-indol-2-one is sourced from PubChem (CID 7000535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).