(3R)-3-chloro-3-[(1S)-2-nitro-1-(4-nitrophenyl)ethyl]-1H-indol-2-one

C16H12ClN3O5 — CID 142723581

IUPAC(3R)-3-chloro-3-[(1S)-2-nitro-1-(4-nitrophenyl)ethyl]-1H-indol-2-one
SMILESO=C1Nc2ccccc2[C@]1(Cl)[C@H](C[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12ClN3O5/c17-16(12-3-1-2-4-14(12)18-15(16)21)13(9-19(22)23)10-5-7-11(8-6-10)20(24)25/h1-8,13H,9H2,(H,18,21)/t13-,16+/m1/s1
InChIKeyOMLZICHDURXUCH-CJNGLKHVSA-N
MW361.74 g/mol
LogP3.04
Rot. Bonds5

About (3R)-3-chloro-3-[(1S)-2-nitro-1-(4-nitrophenyl)ethyl]-1H-indol-2-one

(3R)-3-chloro-3-[(1S)-2-nitro-1-(4-nitrophenyl)ethyl]-1H-indol-2-one (PubChem CID 142723581) has the molecular formula C16H12ClN3O5 and a molecular weight of 361.74 g/mol. Its IUPAC name is (3R)-3-chloro-3-[(1S)-2-nitro-1-(4-nitrophenyl)ethyl]-1H-indol-2-one.

Molecular Properties

Compound Name(3R)-3-chloro-3-[(1S)-2-nitro-1-(4-nitrophenyl)ethyl]-1H-indol-2-one
PubChem CID142723581
Molecular FormulaC16H12ClN3O5
Molecular Weight361.74 g/mol
Exact Mass361.05
IUPAC Name(3R)-3-chloro-3-[(1S)-2-nitro-1-(4-nitrophenyl)ethyl]-1H-indol-2-one
SMILESO=C1Nc2ccccc2[C@]1(Cl)[C@H](C[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12ClN3O5/c17-16(12-3-1-2-4-14(12)18-15(16)21)13(9-19(22)23)10-5-7-11(8-6-10)20(24)25/h1-8,13H,9H2,(H,18,21)/t13-,16+/m1/s1
InChIKeyOMLZICHDURXUCH-CJNGLKHVSA-N
XLogP3.04
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.74
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[(1S)-1-(3-bromophenyl)-2-nitroethyl]-3-chloro-1H-indol-2-one
CID 71479510
(3R)-3-chloro-3-[(1S)-1-(3-methylphenyl)-2-nitroethyl]-1H-indol-2-one
CID 102459662
3-(3-benzyl-2-oxo-1H-indol-3-yl)-3-(4-nitrophenyl)propanal
CID 101485512
(3S)-3-naphthalen-2-yl-3-[(1S)-2-nitro-1-phenylethyl]-1H-indol-2-one
CID 46845392
(3R)-3-benzylsulfanyl-3-[(1S)-1-naphthalen-2-yl-2-nitroethyl]-1H-indol-2-one
CID 102104922
3-hydroxy-3-(1-nitropropyl)-1H-indol-2-one
CID 2898239
(3S)-3-[(2S)-4-methyl-1-nitropentan-2-yl]-3-phenyl-1H-indol-2-one
CID 46845521
3,3-dichloro-1H-indol-2-one
CID 719018
(S)-(4-nitrophenyl)-phenylmethanol
CID 15555304
(1S,3R,3aS,6aS)-5-(4-nitrophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 26904378
1-nitro-4-(1,1,1-tribromo-3-nitropropan-2-yl)benzene
CID 25270711
3-hydroxy-5-nitro-3-(nitromethyl)-1H-indol-2-one
CID 72709585

Frequently Asked Questions

What is the IUPAC name of (3R)-3-chloro-3-[(1S)-2-nitro-1-(4-nitrophenyl)ethyl]-1H-indol-2-one?
The IUPAC name of (3R)-3-chloro-3-[(1S)-2-nitro-1-(4-nitrophenyl)ethyl]-1H-indol-2-one (CID 142723581) is (3R)-3-chloro-3-[(1S)-2-nitro-1-(4-nitrophenyl)ethyl]-1H-indol-2-one.
What is the SMILES notation for (3R)-3-chloro-3-[(1S)-2-nitro-1-(4-nitrophenyl)ethyl]-1H-indol-2-one?
The canonical SMILES for (3R)-3-chloro-3-[(1S)-2-nitro-1-(4-nitrophenyl)ethyl]-1H-indol-2-one is O=C1Nc2ccccc2[C@]1(Cl)[C@H](C[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3R)-3-chloro-3-[(1S)-2-nitro-1-(4-nitrophenyl)ethyl]-1H-indol-2-one?
The InChIKey is OMLZICHDURXUCH-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H12ClN3O5/c17-16(12-3-1-2-4-14(12)18-15(16)21)13(9-19(22)23)10-5-7-11(8-6-10)20(24)25/h1-8,13H,9H2,(H,18,21)/t13-,16+/m1/s1.
What are the key properties of (3R)-3-chloro-3-[(1S)-2-nitro-1-(4-nitrophenyl)ethyl]-1H-indol-2-one?
(3R)-3-chloro-3-[(1S)-2-nitro-1-(4-nitrophenyl)ethyl]-1H-indol-2-one has a molecular weight of 361.74 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-chloro-3-[(1S)-2-nitro-1-(4-nitrophenyl)ethyl]-1H-indol-2-one is sourced from PubChem (CID 142723581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).