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

C16H10Cl2N2O5 — CID 1421987

IUPAC(3R)-4,6-dichloro-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one
SMILESO=C(C[C@]1(O)C(=O)Nc2cc(Cl)cc(Cl)c21)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H10Cl2N2O5/c17-9-5-11(18)14-12(6-9)19-15(22)16(14,23)7-13(21)8-2-1-3-10(4-8)20(24)25/h1-6,23H,7H2,(H,19,22)/t16-/m1/s1
InChIKeyRTCHOVNXKJQADF-MRXNPFEDSA-N
MW381.17 g/mol
LogP3.31
Rot. Bonds4

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

(3R)-4,6-dichloro-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one (PubChem CID 1421987) has the molecular formula C16H10Cl2N2O5 and a molecular weight of 381.17 g/mol. Its IUPAC name is (3R)-4,6-dichloro-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one.

Molecular Properties

Compound Name(3R)-4,6-dichloro-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one
PubChem CID1421987
Molecular FormulaC16H10Cl2N2O5
Molecular Weight381.17 g/mol
Exact Mass380.00
IUPAC Name(3R)-4,6-dichloro-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one
SMILESO=C(C[C@]1(O)C(=O)Nc2cc(Cl)cc(Cl)c21)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H10Cl2N2O5/c17-9-5-11(18)14-12(6-9)19-15(22)16(14,23)7-13(21)8-2-1-3-10(4-8)20(24)25/h1-6,23H,7H2,(H,19,22)/t16-/m1/s1
InChIKeyRTCHOVNXKJQADF-MRXNPFEDSA-N
XLogP3.31
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.17
LogP ≤ 53.31
H-Bond Donors ≤ 52
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

(3R)-4,6-dichloro-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one
CID 1422583
(3R)-4,6-dichloro-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)-1H-indol-2-one
CID 7559976
(3S)-3-hydroxy-7-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one
CID 92502313
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
(3S)-3-[2-(1-adamantyl)-2-oxoethyl]-4,6-dichloro-3-hydroxy-1H-indol-2-one
CID 7529325
(3S)-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-propan-2-ylindol-2-one
CID 1265256
1-ethyl-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 2910407
2-(4-chlorophenyl)sulfanyl-1-(3-nitrophenyl)ethanone
CID 43219969
4-(2,4-dichlorophenyl)-1-(3-nitrophenyl)butan-1-one
CID 157234645
(3S)-5-bromo-3-hydroxy-1-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 7281198
1-[2-(3-nitrophenyl)-2-oxoethyl]cyclopropane-1-carboxylic acid
CID 160632488
5,7-dichloro-3-hydroxy-3-[2-[3-[hydroxy(oxido)amino]phenyl]-2-oxoethyl]-1H-indol-2-one
CID 21141787

Frequently Asked Questions

What is the IUPAC name of (3R)-4,6-dichloro-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one?
The IUPAC name of (3R)-4,6-dichloro-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one (CID 1421987) is (3R)-4,6-dichloro-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one.
What is the SMILES notation for (3R)-4,6-dichloro-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one?
The canonical SMILES for (3R)-4,6-dichloro-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one is O=C(C[C@]1(O)C(=O)Nc2cc(Cl)cc(Cl)c21)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3R)-4,6-dichloro-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one?
The InChIKey is RTCHOVNXKJQADF-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H10Cl2N2O5/c17-9-5-11(18)14-12(6-9)19-15(22)16(14,23)7-13(21)8-2-1-3-10(4-8)20(24)25/h1-6,23H,7H2,(H,19,22)/t16-/m1/s1.
What are the key properties of (3R)-4,6-dichloro-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one?
(3R)-4,6-dichloro-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one has a molecular weight of 381.17 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4,6-dichloro-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one is sourced from PubChem (CID 1421987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).