3-(3,5-dimethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one

C19H20N2O5 — CID 37161133

IUPAC3-(3,5-dimethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one
SMILESCOc1cc(CCC(=O)N2CCc3ccc([N+](=O)[O-])cc32)cc(OC)c1
InChIInChI=1S/C19H20N2O5/c1-25-16-9-13(10-17(12-16)26-2)3-6-19(22)20-8-7-14-4-5-15(21(23)24)11-18(14)20/h4-5,9-12H,3,6-8H2,1-2H3
InChIKeySOROTPCXISGYCD-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.13
Rot. Bonds6

About 3-(3,5-dimethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one

3-(3,5-dimethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one (PubChem CID 37161133) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one
PubChem CID37161133
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name3-(3,5-dimethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one
SMILESCOc1cc(CCC(=O)N2CCc3ccc([N+](=O)[O-])cc32)cc(OC)c1
InChIInChI=1S/C19H20N2O5/c1-25-16-9-13(10-17(12-16)26-2)3-6-19(22)20-8-7-14-4-5-15(21(23)24)11-18(14)20/h4-5,9-12H,3,6-8H2,1-2H3
InChIKeySOROTPCXISGYCD-UHFFFAOYSA-N
XLogP3.13
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.13
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

(E)-3-(3,5-dimethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 37161129
methyl 9-(6-nitro-2,3-dihydroindol-1-yl)-9-oxononanoate
CID 171647830
1-(6-nitro-2,3-dihydroindol-1-yl)hexadecan-1-one
CID 2848232
1-(6-nitro-2,3-dihydroindol-1-yl)-3-phenoxypropan-1-one
CID 37163328
3-(2-ethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one
CID 37161738
2-(methylamino)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119699453
1-(6-nitro-2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylethanone
CID 32728455
1-(6-nitro-2,3-dihydroindol-1-yl)-4-pyridin-3-ylbutan-1-one
CID 110427346
3-[methyl-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]amino]propanoic acid;hydrochloride
CID 119911081
4-(2-fluorophenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)butan-1-one
CID 110427340
1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 4005404
1-(5-nitro-2,3-dihydroindol-1-yl)butan-1-one
CID 3584767

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one?
The IUPAC name of 3-(3,5-dimethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one (CID 37161133) is 3-(3,5-dimethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one.
What is the SMILES notation for 3-(3,5-dimethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one?
The canonical SMILES for 3-(3,5-dimethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one is COc1cc(CCC(=O)N2CCc3ccc([N+](=O)[O-])cc32)cc(OC)c1.
What is the InChIKey of 3-(3,5-dimethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one?
The InChIKey is SOROTPCXISGYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-25-16-9-13(10-17(12-16)26-2)3-6-19(22)20-8-7-14-4-5-15(21(23)24)11-18(14)20/h4-5,9-12H,3,6-8H2,1-2H3.
What are the key properties of 3-(3,5-dimethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one?
3-(3,5-dimethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one has a molecular weight of 356.38 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one is sourced from PubChem (CID 37161133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).