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

C16H12BrClN2O3 — CID 71479510

IUPAC(3R)-3-[(1S)-1-(3-bromophenyl)-2-nitroethyl]-3-chloro-1H-indol-2-one
SMILESO=C1Nc2ccccc2[C@]1(Cl)[C@H](C[N+](=O)[O-])c1cccc(Br)c1
InChIInChI=1S/C16H12BrClN2O3/c17-11-5-3-4-10(8-11)13(9-20(22)23)16(18)12-6-1-2-7-14(12)19-15(16)21/h1-8,13H,9H2,(H,19,21)/t13-,16+/m1/s1
InChIKeyBFRCQYKOUWZLMI-CJNGLKHVSA-N
MW395.64 g/mol
LogP3.90
Rot. Bonds4

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

(3R)-3-[(1S)-1-(3-bromophenyl)-2-nitroethyl]-3-chloro-1H-indol-2-one (PubChem CID 71479510) has the molecular formula C16H12BrClN2O3 and a molecular weight of 395.64 g/mol. Its IUPAC name is (3R)-3-[(1S)-1-(3-bromophenyl)-2-nitroethyl]-3-chloro-1H-indol-2-one.

Molecular Properties

Compound Name(3R)-3-[(1S)-1-(3-bromophenyl)-2-nitroethyl]-3-chloro-1H-indol-2-one
PubChem CID71479510
Molecular FormulaC16H12BrClN2O3
Molecular Weight395.64 g/mol
Exact Mass393.97
IUPAC Name(3R)-3-[(1S)-1-(3-bromophenyl)-2-nitroethyl]-3-chloro-1H-indol-2-one
SMILESO=C1Nc2ccccc2[C@]1(Cl)[C@H](C[N+](=O)[O-])c1cccc(Br)c1
InChIInChI=1S/C16H12BrClN2O3/c17-11-5-3-4-10(8-11)13(9-20(22)23)16(18)12-6-1-2-7-14(12)19-15(16)21/h1-8,13H,9H2,(H,19,21)/t13-,16+/m1/s1
InChIKeyBFRCQYKOUWZLMI-CJNGLKHVSA-N
XLogP3.90
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.64
LogP ≤ 53.90
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-chloro-3-[(1S)-1-(3-methylphenyl)-2-nitroethyl]-1H-indol-2-one
CID 102459662
(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
3,3-dichloro-1H-indol-2-one
CID 719018
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
(3R)-3-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 2059550
3-(5-bromo-2-fluorophenyl)-3-hydroxy-1H-indol-2-one
CID 83037208
(2-nitro-1-phenylethyl)benzene
CID 11521460
[(1R)-1-chloro-2-nitroethyl]benzene
CID 164680326
[2-nitro-1-(2-nitroethylsulfanyl)ethyl]benzene
CID 86219122

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1S)-1-(3-bromophenyl)-2-nitroethyl]-3-chloro-1H-indol-2-one?
The IUPAC name of (3R)-3-[(1S)-1-(3-bromophenyl)-2-nitroethyl]-3-chloro-1H-indol-2-one (CID 71479510) is (3R)-3-[(1S)-1-(3-bromophenyl)-2-nitroethyl]-3-chloro-1H-indol-2-one.
What is the SMILES notation for (3R)-3-[(1S)-1-(3-bromophenyl)-2-nitroethyl]-3-chloro-1H-indol-2-one?
The canonical SMILES for (3R)-3-[(1S)-1-(3-bromophenyl)-2-nitroethyl]-3-chloro-1H-indol-2-one is O=C1Nc2ccccc2[C@]1(Cl)[C@H](C[N+](=O)[O-])c1cccc(Br)c1.
What is the InChIKey of (3R)-3-[(1S)-1-(3-bromophenyl)-2-nitroethyl]-3-chloro-1H-indol-2-one?
The InChIKey is BFRCQYKOUWZLMI-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H12BrClN2O3/c17-11-5-3-4-10(8-11)13(9-20(22)23)16(18)12-6-1-2-7-14(12)19-15(16)21/h1-8,13H,9H2,(H,19,21)/t13-,16+/m1/s1.
What are the key properties of (3R)-3-[(1S)-1-(3-bromophenyl)-2-nitroethyl]-3-chloro-1H-indol-2-one?
(3R)-3-[(1S)-1-(3-bromophenyl)-2-nitroethyl]-3-chloro-1H-indol-2-one has a molecular weight of 395.64 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1S)-1-(3-bromophenyl)-2-nitroethyl]-3-chloro-1H-indol-2-one is sourced from PubChem (CID 71479510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).