(3R)-4,6-dichloro-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one

C17H12Cl2N2O6 — CID 1422583

IUPAC(3R)-4,6-dichloro-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one
SMILESCOc1ccc(C(=O)C[C@]2(O)C(=O)Nc3cc(Cl)cc(Cl)c32)cc1[N+](=O)[O-]
InChIInChI=1S/C17H12Cl2N2O6/c1-27-14-3-2-8(4-12(14)21(25)26)13(22)7-17(24)15-10(19)5-9(18)6-11(15)20-16(17)23/h2-6,24H,7H2,1H3,(H,20,23)/t17-/m1/s1
InChIKeyAHAKZMXXXBEXPO-QGZVFWFLSA-N
MW411.20 g/mol
LogP3.32
Rot. Bonds5

About (3R)-4,6-dichloro-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one

(3R)-4,6-dichloro-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one (PubChem CID 1422583) has the molecular formula C17H12Cl2N2O6 and a molecular weight of 411.20 g/mol. Its IUPAC name is (3R)-4,6-dichloro-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one.

Molecular Properties

Compound Name(3R)-4,6-dichloro-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one
PubChem CID1422583
Molecular FormulaC17H12Cl2N2O6
Molecular Weight411.20 g/mol
Exact Mass410.01
IUPAC Name(3R)-4,6-dichloro-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one
SMILESCOc1ccc(C(=O)C[C@]2(O)C(=O)Nc3cc(Cl)cc(Cl)c32)cc1[N+](=O)[O-]
InChIInChI=1S/C17H12Cl2N2O6/c1-27-14-3-2-8(4-12(14)21(25)26)13(22)7-17(24)15-10(19)5-9(18)6-11(15)20-16(17)23/h2-6,24H,7H2,1H3,(H,20,23)/t17-/m1/s1
InChIKeyAHAKZMXXXBEXPO-QGZVFWFLSA-N
XLogP3.32
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.20
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(3R)-4,6-dichloro-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)-1H-indol-2-one
CID 7559976
1-[(3-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 66523117
2-(3-chlorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone
CID 62505653
2-(2-chlorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone
CID 61056876
2-amino-1-(4-methoxy-3-nitrophenyl)ethanone
CID 7176072
(3S)-1-benzyl-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 2290553
(3S)-5-chloro-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 40875570
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
5-chloro-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 3622200
3-bromo-1-(4-methoxy-3-nitrophenyl)propan-1-one
CID 82136360
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 42983016
5-bromo-1-[(4-bromophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 17077866

Frequently Asked Questions

What is the IUPAC name of (3R)-4,6-dichloro-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one?
The IUPAC name of (3R)-4,6-dichloro-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one (CID 1422583) is (3R)-4,6-dichloro-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one.
What is the SMILES notation for (3R)-4,6-dichloro-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one?
The canonical SMILES for (3R)-4,6-dichloro-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one is COc1ccc(C(=O)C[C@]2(O)C(=O)Nc3cc(Cl)cc(Cl)c32)cc1[N+](=O)[O-].
What is the InChIKey of (3R)-4,6-dichloro-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one?
The InChIKey is AHAKZMXXXBEXPO-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H12Cl2N2O6/c1-27-14-3-2-8(4-12(14)21(25)26)13(22)7-17(24)15-10(19)5-9(18)6-11(15)20-16(17)23/h2-6,24H,7H2,1H3,(H,20,23)/t17-/m1/s1.
What are the key properties of (3R)-4,6-dichloro-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one?
(3R)-4,6-dichloro-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one has a molecular weight of 411.20 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4,6-dichloro-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one is sourced from PubChem (CID 1422583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).