(2S)-5-methoxy-2-methyl-6-nitro-2,3-dihydro-1H-indole;hydrochloride

C10H13ClN2O3 — CID 67316649

IUPAC(2S)-5-methoxy-2-methyl-6-nitro-2,3-dihydro-1H-indole;hydrochloride
SMILESCOc1cc2c(cc1[N+](=O)[O-])N[C@@H](C)C2.Cl
InChIInChI=1S/C10H12N2O3.ClH/c1-6-3-7-4-10(15-2)9(12(13)14)5-8(7)11-6;/h4-6,11H,3H2,1-2H3;1H/t6-;/m0./s1
InChIKeyHJSNILXSJOLOLD-RGMNGODLSA-N
MW244.68 g/mol
LogP2.38
Rot. Bonds2

About (2S)-5-methoxy-2-methyl-6-nitro-2,3-dihydro-1H-indole;hydrochloride

(2S)-5-methoxy-2-methyl-6-nitro-2,3-dihydro-1H-indole;hydrochloride (PubChem CID 67316649) has the molecular formula C10H13ClN2O3 and a molecular weight of 244.68 g/mol. Its IUPAC name is (2S)-5-methoxy-2-methyl-6-nitro-2,3-dihydro-1H-indole;hydrochloride.

Molecular Properties

Compound Name(2S)-5-methoxy-2-methyl-6-nitro-2,3-dihydro-1H-indole;hydrochloride
PubChem CID67316649
Molecular FormulaC10H13ClN2O3
Molecular Weight244.68 g/mol
Exact Mass244.06
IUPAC Name(2S)-5-methoxy-2-methyl-6-nitro-2,3-dihydro-1H-indole;hydrochloride
SMILESCOc1cc2c(cc1[N+](=O)[O-])N[C@@H](C)C2.Cl
InChIInChI=1S/C10H12N2O3.ClH/c1-6-3-7-4-10(15-2)9(12(13)14)5-8(7)11-6;/h4-6,11H,3H2,1-2H3;1H/t6-;/m0./s1
InChIKeyHJSNILXSJOLOLD-RGMNGODLSA-N
XLogP2.38
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

5-methoxy-6-nitro-2,3-dihydro-1H-isoindole;hydrochloride
CID 177238657
ethane;6-fluoro-5-methoxy-2-methyl-2,3-dihydro-1H-indole
CID 145147315
1-(2,4-dimethoxy-5-nitrophenyl)piperazine
CID 4738746
1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-4-amine
CID 107260420
5-methoxy-1-(methoxymethyl)-6-nitro-2,3-dihydro-1H-isoindole
CID 177239539
4-isocyano-1-methoxy-2-nitrobenzene
CID 55275345
5-methoxy-2-methyl-6,7-dinitro-2,3-dihydro-1-benzofuran
CID 4653208
N-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylpyrrolidin-3-amine
CID 107260460
4-methoxy-5-nitrobenzene-1,2-diol
CID 86249066
3-(4-fluoro-5-methoxy-2-nitrophenoxy)azetidine
CID 63599233
1-fluoro-4-methoxy-2-methyl-5-nitrobenzene
CID 10583662
4-(4,5-dimethoxy-2-nitrophenyl)azetidin-2-one
CID 170876459

Frequently Asked Questions

What is the IUPAC name of (2S)-5-methoxy-2-methyl-6-nitro-2,3-dihydro-1H-indole;hydrochloride?
The IUPAC name of (2S)-5-methoxy-2-methyl-6-nitro-2,3-dihydro-1H-indole;hydrochloride (CID 67316649) is (2S)-5-methoxy-2-methyl-6-nitro-2,3-dihydro-1H-indole;hydrochloride.
What is the SMILES notation for (2S)-5-methoxy-2-methyl-6-nitro-2,3-dihydro-1H-indole;hydrochloride?
The canonical SMILES for (2S)-5-methoxy-2-methyl-6-nitro-2,3-dihydro-1H-indole;hydrochloride is COc1cc2c(cc1[N+](=O)[O-])N[C@@H](C)C2.Cl.
What is the InChIKey of (2S)-5-methoxy-2-methyl-6-nitro-2,3-dihydro-1H-indole;hydrochloride?
The InChIKey is HJSNILXSJOLOLD-RGMNGODLSA-N. The full InChI is InChI=1S/C10H12N2O3.ClH/c1-6-3-7-4-10(15-2)9(12(13)14)5-8(7)11-6;/h4-6,11H,3H2,1-2H3;1H/t6-;/m0./s1.
What are the key properties of (2S)-5-methoxy-2-methyl-6-nitro-2,3-dihydro-1H-indole;hydrochloride?
(2S)-5-methoxy-2-methyl-6-nitro-2,3-dihydro-1H-indole;hydrochloride has a molecular weight of 244.68 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-methoxy-2-methyl-6-nitro-2,3-dihydro-1H-indole;hydrochloride is sourced from PubChem (CID 67316649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).