(2S)-2-(4-methoxy-2-nitrophenoxy)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one

C19H20N2O5 — CID 7549141

IUPAC(2S)-2-(4-methoxy-2-nitrophenoxy)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
SMILESCOc1ccc(O[C@@H](C)C(=O)N2c3ccccc3C[C@H]2C)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O5/c1-12-10-14-6-4-5-7-16(14)20(12)19(22)13(2)26-18-9-8-15(25-3)11-17(18)21(23)24/h4-9,11-13H,10H2,1-3H3/t12-,13+/m1/s1
InChIKeyJSFDEUBAUXNTJT-OLZOCXBDSA-N
MW356.38 g/mol
LogP3.35
Rot. Bonds5

About (2S)-2-(4-methoxy-2-nitrophenoxy)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one

(2S)-2-(4-methoxy-2-nitrophenoxy)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one (PubChem CID 7549141) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is (2S)-2-(4-methoxy-2-nitrophenoxy)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-methoxy-2-nitrophenoxy)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
PubChem CID7549141
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name(2S)-2-(4-methoxy-2-nitrophenoxy)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
SMILESCOc1ccc(O[C@@H](C)C(=O)N2c3ccccc3C[C@H]2C)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O5/c1-12-10-14-6-4-5-7-16(14)20(12)19(22)13(2)26-18-9-8-15(25-3)11-17(18)21(23)24/h4-9,11-13H,10H2,1-3H3/t12-,13+/m1/s1
InChIKeyJSFDEUBAUXNTJT-OLZOCXBDSA-N
XLogP3.35
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.35
H-Bond Donors ≤ 50
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

(2S)-2-(2-acetyl-5-methoxyphenoxy)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 35796891
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7785859
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7785860
2-(4-bromophenoxy)-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 42968436
(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
CID 92685321
4-[(2S)-2-(4-methoxy-2-nitrophenoxy)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 8886531
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(2,3,5-trimethylphenoxy)propan-1-one
CID 46772889
[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7765003
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7986020
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 7650438
(2S)-1-(4-ethylpiperazin-1-yl)-2-(4-methoxy-2-nitrophenoxy)propan-1-one
CID 31475648
(2R)-2-(3-methoxyphenoxy)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]butan-1-one
CID 28635809

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methoxy-2-nitrophenoxy)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(4-methoxy-2-nitrophenoxy)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one (CID 7549141) is (2S)-2-(4-methoxy-2-nitrophenoxy)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(4-methoxy-2-nitrophenoxy)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(4-methoxy-2-nitrophenoxy)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one is COc1ccc(O[C@@H](C)C(=O)N2c3ccccc3C[C@H]2C)c([N+](=O)[O-])c1.
What is the InChIKey of (2S)-2-(4-methoxy-2-nitrophenoxy)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one?
The InChIKey is JSFDEUBAUXNTJT-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-12-10-14-6-4-5-7-16(14)20(12)19(22)13(2)26-18-9-8-15(25-3)11-17(18)21(23)24/h4-9,11-13H,10H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of (2S)-2-(4-methoxy-2-nitrophenoxy)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one?
(2S)-2-(4-methoxy-2-nitrophenoxy)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one has a molecular weight of 356.38 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methoxy-2-nitrophenoxy)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one is sourced from PubChem (CID 7549141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).