methyl 4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]benzoate

C18H16N2O6 — CID 27311133

IUPACmethyl 4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)N2CCc3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C18H16N2O6/c1-25-18(22)12-2-5-15(6-3-12)26-11-17(21)19-9-8-13-10-14(20(23)24)4-7-16(13)19/h2-7,10H,8-9,11H2,1H3
InChIKeySIWDRHLHNPMFRQ-UHFFFAOYSA-N
MW356.33 g/mol
LogP2.35
Rot. Bonds5

About methyl 4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]benzoate

methyl 4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]benzoate (PubChem CID 27311133) has the molecular formula C18H16N2O6 and a molecular weight of 356.33 g/mol. Its IUPAC name is methyl 4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]benzoate
PubChem CID27311133
Molecular FormulaC18H16N2O6
Molecular Weight356.33 g/mol
Exact Mass356.10
IUPAC Namemethyl 4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)N2CCc3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C18H16N2O6/c1-25-18(22)12-2-5-15(6-3-12)26-11-17(21)19-9-8-13-10-14(20(23)24)4-7-16(13)19/h2-7,10H,8-9,11H2,1H3
InChIKeySIWDRHLHNPMFRQ-UHFFFAOYSA-N
XLogP2.35
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

ethyl 4-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]benzoate
CID 24526608
4-[4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]phenyl]benzonitrile
CID 37323066
2-(3-methyl-4-nitrophenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 27190512
2-(2,5-dimethylphenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 18102373
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-nitrobenzoate
CID 27310246
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-acetamidobenzoate
CID 27310684
methyl 1-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]-2,3-dihydroindole-5-carboxylate
CID 55514167
1-(5-nitro-2,3-dihydroindol-1-yl)butan-1-one
CID 3584767
1-O-methyl 2-O-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] benzene-1,2-dicarboxylate
CID 56506013
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 24526528
5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid
CID 155928155
3-chloro-1-(5-nitro-2,3-dihydroindol-1-yl)propan-1-one
CID 2782274

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]benzoate?
The IUPAC name of methyl 4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]benzoate (CID 27311133) is methyl 4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]benzoate is COC(=O)c1ccc(OCC(=O)N2CCc3cc([N+](=O)[O-])ccc32)cc1.
What is the InChIKey of methyl 4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]benzoate?
The InChIKey is SIWDRHLHNPMFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O6/c1-25-18(22)12-2-5-15(6-3-12)26-11-17(21)19-9-8-13-10-14(20(23)24)4-7-16(13)19/h2-7,10H,8-9,11H2,1H3.
What are the key properties of methyl 4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]benzoate?
methyl 4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]benzoate has a molecular weight of 356.33 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]benzoate is sourced from PubChem (CID 27311133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).