(3S)-5-chloro-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-(2-nitrophenyl)-2-oxoethyl]indol-2-one

C23H16Cl2N2O5 — CID 40875780

IUPAC(3S)-5-chloro-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-(2-nitrophenyl)-2-oxoethyl]indol-2-one
SMILESO=C(C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H16Cl2N2O5/c24-15-7-5-14(6-8-15)13-26-20-10-9-16(25)11-18(20)23(30,22(26)29)12-21(28)17-3-1-2-4-19(17)27(31)32/h1-11,30H,12-13H2/t23-/m0/s1
InChIKeyAPIUUMDSJOGYQO-QHCPKHFHSA-N
MW471.30 g/mol
LogP4.91
Rot. Bonds6

About (3S)-5-chloro-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-(2-nitrophenyl)-2-oxoethyl]indol-2-one

(3S)-5-chloro-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-(2-nitrophenyl)-2-oxoethyl]indol-2-one (PubChem CID 40875780) has the molecular formula C23H16Cl2N2O5 and a molecular weight of 471.30 g/mol. Its IUPAC name is (3S)-5-chloro-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-(2-nitrophenyl)-2-oxoethyl]indol-2-one.

Molecular Properties

Compound Name(3S)-5-chloro-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-(2-nitrophenyl)-2-oxoethyl]indol-2-one
PubChem CID40875780
Molecular FormulaC23H16Cl2N2O5
Molecular Weight471.30 g/mol
Exact Mass470.04
IUPAC Name(3S)-5-chloro-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-(2-nitrophenyl)-2-oxoethyl]indol-2-one
SMILESO=C(C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H16Cl2N2O5/c24-15-7-5-14(6-8-15)13-26-20-10-9-16(25)11-18(20)23(30,22(26)29)12-21(28)17-3-1-2-4-19(17)27(31)32/h1-11,30H,12-13H2/t23-/m0/s1
InChIKeyAPIUUMDSJOGYQO-QHCPKHFHSA-N
XLogP4.91
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.30
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-benzyl-5-chloro-3-hydroxy-3-[2-(2-nitrophenyl)-2-oxoethyl]indol-2-one
CID 40818095
(3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]indol-2-one
CID 40874961
5-chloro-1-[(4-chlorophenyl)methyl]-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 2984461
1-benzyl-5-chloro-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 4065671
5-chloro-1-[(4-chlorophenyl)methyl]-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 2925747
5-chloro-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
CID 3807529
5-chloro-3-[2-(2-chlorophenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
CID 66523007
5-chloro-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one
CID 3753685
5-chloro-1-[(4-chlorophenyl)methyl]-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 4270638
5-bromo-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one
CID 17077782
(3S)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 1075376
(3S)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one
CID 40874914

Frequently Asked Questions

What is the IUPAC name of (3S)-5-chloro-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-(2-nitrophenyl)-2-oxoethyl]indol-2-one?
The IUPAC name of (3S)-5-chloro-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-(2-nitrophenyl)-2-oxoethyl]indol-2-one (CID 40875780) is (3S)-5-chloro-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-(2-nitrophenyl)-2-oxoethyl]indol-2-one.
What is the SMILES notation for (3S)-5-chloro-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-(2-nitrophenyl)-2-oxoethyl]indol-2-one?
The canonical SMILES for (3S)-5-chloro-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-(2-nitrophenyl)-2-oxoethyl]indol-2-one is O=C(C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (3S)-5-chloro-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-(2-nitrophenyl)-2-oxoethyl]indol-2-one?
The InChIKey is APIUUMDSJOGYQO-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H16Cl2N2O5/c24-15-7-5-14(6-8-15)13-26-20-10-9-16(25)11-18(20)23(30,22(26)29)12-21(28)17-3-1-2-4-19(17)27(31)32/h1-11,30H,12-13H2/t23-/m0/s1.
What are the key properties of (3S)-5-chloro-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-(2-nitrophenyl)-2-oxoethyl]indol-2-one?
(3S)-5-chloro-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-(2-nitrophenyl)-2-oxoethyl]indol-2-one has a molecular weight of 471.30 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-chloro-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-(2-nitrophenyl)-2-oxoethyl]indol-2-one is sourced from PubChem (CID 40875780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).