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

C23H17ClN2O5 — CID 40818095

IUPAC(3S)-1-benzyl-5-chloro-3-hydroxy-3-[2-(2-nitrophenyl)-2-oxoethyl]indol-2-one
SMILESO=C(C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H17ClN2O5/c24-16-10-11-20-18(12-16)23(29,22(28)25(20)14-15-6-2-1-3-7-15)13-21(27)17-8-4-5-9-19(17)26(30)31/h1-12,29H,13-14H2/t23-/m0/s1
InChIKeyUQAKJXWXCBKXAU-QHCPKHFHSA-N
MW436.85 g/mol
LogP4.26
Rot. Bonds6

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

(3S)-1-benzyl-5-chloro-3-hydroxy-3-[2-(2-nitrophenyl)-2-oxoethyl]indol-2-one (PubChem CID 40818095) has the molecular formula C23H17ClN2O5 and a molecular weight of 436.85 g/mol. Its IUPAC name is (3S)-1-benzyl-5-chloro-3-hydroxy-3-[2-(2-nitrophenyl)-2-oxoethyl]indol-2-one.

Molecular Properties

Compound Name(3S)-1-benzyl-5-chloro-3-hydroxy-3-[2-(2-nitrophenyl)-2-oxoethyl]indol-2-one
PubChem CID40818095
Molecular FormulaC23H17ClN2O5
Molecular Weight436.85 g/mol
Exact Mass436.08
IUPAC Name(3S)-1-benzyl-5-chloro-3-hydroxy-3-[2-(2-nitrophenyl)-2-oxoethyl]indol-2-one
SMILESO=C(C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H17ClN2O5/c24-16-10-11-20-18(12-16)23(29,22(28)25(20)14-15-6-2-1-3-7-15)13-21(27)17-8-4-5-9-19(17)26(30)31/h1-12,29H,13-14H2/t23-/m0/s1
InChIKeyUQAKJXWXCBKXAU-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'}

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Related Compounds

(3S)-5-chloro-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-(2-nitrophenyl)-2-oxoethyl]indol-2-one
CID 40875780
(3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]indol-2-one
CID 40874961
1-benzyl-5-chloro-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 4065671
(3S)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one
CID 40874914
(3R)-1-benzyl-5-bromo-3-[2-(2-chlorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 1255841
(3S)-1-benzyl-5-chloro-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 40874933
1-benzyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxyindol-2-one
CID 15999842
(3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one
CID 7106116
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
(3S)-5-chloro-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 40875570
5-chloro-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 3622200

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-5-chloro-3-hydroxy-3-[2-(2-nitrophenyl)-2-oxoethyl]indol-2-one?
The IUPAC name of (3S)-1-benzyl-5-chloro-3-hydroxy-3-[2-(2-nitrophenyl)-2-oxoethyl]indol-2-one (CID 40818095) is (3S)-1-benzyl-5-chloro-3-hydroxy-3-[2-(2-nitrophenyl)-2-oxoethyl]indol-2-one.
What is the SMILES notation for (3S)-1-benzyl-5-chloro-3-hydroxy-3-[2-(2-nitrophenyl)-2-oxoethyl]indol-2-one?
The canonical SMILES for (3S)-1-benzyl-5-chloro-3-hydroxy-3-[2-(2-nitrophenyl)-2-oxoethyl]indol-2-one is O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (3S)-1-benzyl-5-chloro-3-hydroxy-3-[2-(2-nitrophenyl)-2-oxoethyl]indol-2-one?
The InChIKey is UQAKJXWXCBKXAU-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H17ClN2O5/c24-16-10-11-20-18(12-16)23(29,22(28)25(20)14-15-6-2-1-3-7-15)13-21(27)17-8-4-5-9-19(17)26(30)31/h1-12,29H,13-14H2/t23-/m0/s1.
What are the key properties of (3S)-1-benzyl-5-chloro-3-hydroxy-3-[2-(2-nitrophenyl)-2-oxoethyl]indol-2-one?
(3S)-1-benzyl-5-chloro-3-hydroxy-3-[2-(2-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-benzyl-5-chloro-3-hydroxy-3-[2-(2-nitrophenyl)-2-oxoethyl]indol-2-one is sourced from PubChem (CID 40818095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).