(3R)-3-chloro-3-[(1S)-1-(3-methylphenyl)-2-nitroethyl]-1H-indol-2-one

C17H15ClN2O3 — CID 102459662

IUPAC(3R)-3-chloro-3-[(1S)-1-(3-methylphenyl)-2-nitroethyl]-1H-indol-2-one
SMILESCc1cccc([C@@H](C[N+](=O)[O-])[C@]2(Cl)C(=O)Nc3ccccc32)c1
InChIInChI=1S/C17H15ClN2O3/c1-11-5-4-6-12(9-11)14(10-20(22)23)17(18)13-7-2-3-8-15(13)19-16(17)21/h2-9,14H,10H2,1H3,(H,19,21)/t14-,17+/m1/s1
InChIKeyAZEMZYZYHUHJKE-PBHICJAKSA-N
MW330.77 g/mol
LogP3.44
Rot. Bonds4

About (3R)-3-chloro-3-[(1S)-1-(3-methylphenyl)-2-nitroethyl]-1H-indol-2-one

(3R)-3-chloro-3-[(1S)-1-(3-methylphenyl)-2-nitroethyl]-1H-indol-2-one (PubChem CID 102459662) has the molecular formula C17H15ClN2O3 and a molecular weight of 330.77 g/mol. Its IUPAC name is (3R)-3-chloro-3-[(1S)-1-(3-methylphenyl)-2-nitroethyl]-1H-indol-2-one.

Molecular Properties

Compound Name(3R)-3-chloro-3-[(1S)-1-(3-methylphenyl)-2-nitroethyl]-1H-indol-2-one
PubChem CID102459662
Molecular FormulaC17H15ClN2O3
Molecular Weight330.77 g/mol
Exact Mass330.08
IUPAC Name(3R)-3-chloro-3-[(1S)-1-(3-methylphenyl)-2-nitroethyl]-1H-indol-2-one
SMILESCc1cccc([C@@H](C[N+](=O)[O-])[C@]2(Cl)C(=O)Nc3ccccc32)c1
InChIInChI=1S/C17H15ClN2O3/c1-11-5-4-6-12(9-11)14(10-20(22)23)17(18)13-7-2-3-8-15(13)19-16(17)21/h2-9,14H,10H2,1H3,(H,19,21)/t14-,17+/m1/s1
InChIKeyAZEMZYZYHUHJKE-PBHICJAKSA-N
XLogP3.44
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-2-nitro-1-(4-nitrophenyl)ethyl]-1H-indol-2-one
CID 142723581
(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
5-[hydroxy-(3-methylphenyl)methyl]-3,3-dimethyl-1H-indol-2-one
CID 79015068
N-[(1S)-1-(3-methylphenyl)-2-nitroethyl]acetamide
CID 134954394
1-(3-chloro-1-nitrobutyl)-3-methylbenzene
CID 155059699
1,1,1-trifluoro-4-(3-methylphenyl)-5-nitropentan-2-one
CID 86087620
3,3-dichloro-1H-indol-2-one
CID 719018
2-[(1S)-2-nitro-1-phenylethyl]-2-phenylindene-1,3-dione
CID 7230046

Frequently Asked Questions

What is the IUPAC name of (3R)-3-chloro-3-[(1S)-1-(3-methylphenyl)-2-nitroethyl]-1H-indol-2-one?
The IUPAC name of (3R)-3-chloro-3-[(1S)-1-(3-methylphenyl)-2-nitroethyl]-1H-indol-2-one (CID 102459662) is (3R)-3-chloro-3-[(1S)-1-(3-methylphenyl)-2-nitroethyl]-1H-indol-2-one.
What is the SMILES notation for (3R)-3-chloro-3-[(1S)-1-(3-methylphenyl)-2-nitroethyl]-1H-indol-2-one?
The canonical SMILES for (3R)-3-chloro-3-[(1S)-1-(3-methylphenyl)-2-nitroethyl]-1H-indol-2-one is Cc1cccc([C@@H](C[N+](=O)[O-])[C@]2(Cl)C(=O)Nc3ccccc32)c1.
What is the InChIKey of (3R)-3-chloro-3-[(1S)-1-(3-methylphenyl)-2-nitroethyl]-1H-indol-2-one?
The InChIKey is AZEMZYZYHUHJKE-PBHICJAKSA-N. The full InChI is InChI=1S/C17H15ClN2O3/c1-11-5-4-6-12(9-11)14(10-20(22)23)17(18)13-7-2-3-8-15(13)19-16(17)21/h2-9,14H,10H2,1H3,(H,19,21)/t14-,17+/m1/s1.
What are the key properties of (3R)-3-chloro-3-[(1S)-1-(3-methylphenyl)-2-nitroethyl]-1H-indol-2-one?
(3R)-3-chloro-3-[(1S)-1-(3-methylphenyl)-2-nitroethyl]-1H-indol-2-one has a molecular weight of 330.77 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-chloro-3-[(1S)-1-(3-methylphenyl)-2-nitroethyl]-1H-indol-2-one is sourced from PubChem (CID 102459662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).