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

C24H19ClN2O5 — CID 3807529

IUPAC5-chloro-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
SMILESCc1ccccc1CN1C(=O)C(O)(CC(=O)c2ccc([N+](=O)[O-])cc2)c2cc(Cl)ccc21
InChIInChI=1S/C24H19ClN2O5/c1-15-4-2-3-5-17(15)14-26-21-11-8-18(25)12-20(21)24(30,23(26)29)13-22(28)16-6-9-19(10-7-16)27(31)32/h2-12,30H,13-14H2,1H3
InChIKeyQECQEXCTBLACAW-UHFFFAOYSA-N
MW450.88 g/mol
LogP4.56
Rot. Bonds6

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

5-chloro-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one (PubChem CID 3807529) has the molecular formula C24H19ClN2O5 and a molecular weight of 450.88 g/mol. Its IUPAC name is 5-chloro-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one.

Molecular Properties

Compound Name5-chloro-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
PubChem CID3807529
Molecular FormulaC24H19ClN2O5
Molecular Weight450.88 g/mol
Exact Mass450.10
IUPAC Name5-chloro-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
SMILESCc1ccccc1CN1C(=O)C(O)(CC(=O)c2ccc([N+](=O)[O-])cc2)c2cc(Cl)ccc21
InChIInChI=1S/C24H19ClN2O5/c1-15-4-2-3-5-17(15)14-26-21-11-8-18(25)12-20(21)24(30,23(26)29)13-22(28)16-6-9-19(10-7-16)27(31)32/h2-12,30H,13-14H2,1H3
InChIKeyQECQEXCTBLACAW-UHFFFAOYSA-N
XLogP4.56
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.88
LogP ≤ 54.56
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

5-chloro-3-[2-(2-chlorophenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
CID 66523007
(3R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
CID 1216206
5-chloro-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one
CID 3850844
(3S)-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
CID 40874850
5-chloro-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one
CID 17077622
(3S)-5-chloro-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one
CID 1216240
(3S)-5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indol-2-one
CID 29445600
(3S)-5-chloro-1-[(2-chlorophenyl)methyl]-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 40875858
(3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]indol-2-one
CID 40874961
(3R)-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
CID 1216208
(3S)-5-chloro-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-(2-nitrophenyl)-2-oxoethyl]indol-2-one
CID 40875780
(3R)-5-chloro-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
CID 40875805

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one?
The IUPAC name of 5-chloro-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one (CID 3807529) is 5-chloro-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one.
What is the SMILES notation for 5-chloro-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one?
The canonical SMILES for 5-chloro-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one is Cc1ccccc1CN1C(=O)C(O)(CC(=O)c2ccc([N+](=O)[O-])cc2)c2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one?
The InChIKey is QECQEXCTBLACAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O5/c1-15-4-2-3-5-17(15)14-26-21-11-8-18(25)12-20(21)24(30,23(26)29)13-22(28)16-6-9-19(10-7-16)27(31)32/h2-12,30H,13-14H2,1H3.
What are the key properties of 5-chloro-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one?
5-chloro-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one has a molecular weight of 450.88 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one is sourced from PubChem (CID 3807529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).