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

C23H17ClN2O5 — CID 40874850

IUPAC(3S)-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
SMILESO=C(C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H17ClN2O5/c24-19-7-3-1-5-16(19)14-25-20-8-4-2-6-18(20)23(29,22(25)28)13-21(27)15-9-11-17(12-10-15)26(30)31/h1-12,29H,13-14H2/t23-/m0/s1
InChIKeyDWTYOVHXWABLLL-QHCPKHFHSA-N
MW436.85 g/mol
LogP4.26
Rot. Bonds6

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

(3S)-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one (PubChem CID 40874850) has the molecular formula C23H17ClN2O5 and a molecular weight of 436.85 g/mol. Its IUPAC name is (3S)-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one.

Molecular Properties

Compound Name(3S)-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
PubChem CID40874850
Molecular FormulaC23H17ClN2O5
Molecular Weight436.85 g/mol
Exact Mass436.08
IUPAC Name(3S)-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
SMILESO=C(C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H17ClN2O5/c24-19-7-3-1-5-16(19)14-25-20-8-4-2-6-18(20)23(29,22(25)28)13-21(27)15-9-11-17(12-10-15)26(30)31/h1-12,29H,13-14H2/t23-/m0/s1
InChIKeyDWTYOVHXWABLLL-QHCPKHFHSA-N
XLogP4.26
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.85
LogP ≤ 54.26
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'}

Analyze (3S)-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one
CID 41339042
(3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one
CID 1216234
(3S)-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-[(4-nitrophenyl)methyl]indol-2-one
CID 42588490
(3R)-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-[(4-nitrophenyl)methyl]indol-2-one
CID 42588493
5-chloro-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
CID 3807529
3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one
CID 2924926
3-hydroxy-1-(naphthalen-2-ylmethyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
CID 17078032
3-hydroxy-1-(2-methylprop-2-enyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
CID 3439472
(3R)-3-[2-(4-cyclohexylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-nitrophenyl)methyl]indol-2-one
CID 40823335
(3S)-3-[2-(3-aminophenyl)-2-oxoethyl]-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one
CID 7106104
(3S)-3-hydroxy-1-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
CID 6927066
(3S)-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]indol-2-one
CID 40874882

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one?
The IUPAC name of (3S)-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one (CID 40874850) is (3S)-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one.
What is the SMILES notation for (3S)-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one?
The canonical SMILES for (3S)-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one is O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3S)-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one?
The InChIKey is DWTYOVHXWABLLL-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H17ClN2O5/c24-19-7-3-1-5-16(19)14-25-20-8-4-2-6-18(20)23(29,22(25)28)13-21(27)15-9-11-17(12-10-15)26(30)31/h1-12,29H,13-14H2/t23-/m0/s1.
What are the key properties of (3S)-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one?
(3S)-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one has a molecular weight of 436.85 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one is sourced from PubChem (CID 40874850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).