2-(2-methoxyethoxy)-1-[(2S)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]ethanone

C14H18N2O5 — CID 95571191

IUPAC2-(2-methoxyethoxy)-1-[(2S)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]ethanone
SMILESCOCCOCC(=O)N1c2ccc([N+](=O)[O-])cc2C[C@@H]1C
InChIInChI=1S/C14H18N2O5/c1-10-7-11-8-12(16(18)19)3-4-13(11)15(10)14(17)9-21-6-5-20-2/h3-4,8,10H,5-7,9H2,1-2H3/t10-/m0/s1
InChIKeyRBUDVCTWICXMFO-JTQLQIEISA-N
MW294.31 g/mol
LogP1.54
Rot. Bonds6

About 2-(2-methoxyethoxy)-1-[(2S)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]ethanone

2-(2-methoxyethoxy)-1-[(2S)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]ethanone (PubChem CID 95571191) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)-1-[(2S)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-methoxyethoxy)-1-[(2S)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]ethanone
PubChem CID95571191
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name2-(2-methoxyethoxy)-1-[(2S)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]ethanone
SMILESCOCCOCC(=O)N1c2ccc([N+](=O)[O-])cc2C[C@@H]1C
InChIInChI=1S/C14H18N2O5/c1-10-7-11-8-12(16(18)19)3-4-13(11)15(10)14(17)9-21-6-5-20-2/h3-4,8,10H,5-7,9H2,1-2H3/t10-/m0/s1
InChIKeyRBUDVCTWICXMFO-JTQLQIEISA-N
XLogP1.54
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]ethanone
CID 95571183
furan-2-yl-(2-methyl-5-nitro-2,3-dihydroindol-1-yl)methanone
CID 56825589
(2-methyl-5-nitro-2,3-dihydroindol-1-yl)-pyridin-2-ylmethanone
CID 56825583
2-methyl-5-nitro-2,3-dihydroindol-1-amine
CID 154151667
(2-methyl-5-nitro-2,3-dihydroindol-1-yl)-(4-methyl-1,3-thiazol-5-yl)methanone
CID 56825575
6-methyl-4-[(2R)-2-methyl-5-nitro-2,3-dihydroindole-1-carbonyl]-1H-pyridin-2-one
CID 99584557
2-chloro-1-[1-(2-methoxyacetyl)-2-methyl-2,3-dihydroindol-5-yl]propan-1-one
CID 82259058
1-[2-[bis(2-methoxyethyl)amino]acetyl]-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 43035984
1-[5-(2-aminopropyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methoxyethanone
CID 82259710
3-methoxy-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 110838977
N-[4-(2-methyl-5-nitro-2,3-dihydroindole-1-carbonyl)phenyl]prop-2-enamide
CID 166403668
1-[2-(2-methoxyethoxy)acetyl]-2,3-dihydroindole-2-carboxylic acid
CID 43359821

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)-1-[(2S)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 2-(2-methoxyethoxy)-1-[(2S)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]ethanone (CID 95571191) is 2-(2-methoxyethoxy)-1-[(2S)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 2-(2-methoxyethoxy)-1-[(2S)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 2-(2-methoxyethoxy)-1-[(2S)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]ethanone is COCCOCC(=O)N1c2ccc([N+](=O)[O-])cc2C[C@@H]1C.
What is the InChIKey of 2-(2-methoxyethoxy)-1-[(2S)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is RBUDVCTWICXMFO-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18N2O5/c1-10-7-11-8-12(16(18)19)3-4-13(11)15(10)14(17)9-21-6-5-20-2/h3-4,8,10H,5-7,9H2,1-2H3/t10-/m0/s1.
What are the key properties of 2-(2-methoxyethoxy)-1-[(2S)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]ethanone?
2-(2-methoxyethoxy)-1-[(2S)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 294.31 g/mol, XLogP of 1.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxy)-1-[(2S)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 95571191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).