[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4,5-dimethoxy-2-nitrobenzoate

C25H20N2O7 — CID 4683135

IUPAC[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4,5-dimethoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)OC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C25H20N2O7/c1-32-21-12-17(20(27(30)31)13-22(21)33-2)25(29)34-24(15-8-4-3-5-9-15)23(28)18-14-26-19-11-7-6-10-16(18)19/h3-14,24,26H,1-2H3
InChIKeyBRWRUSXVWJXOTF-UHFFFAOYSA-N
MW460.44 g/mol
LogP4.87
Rot. Bonds8

About [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4,5-dimethoxy-2-nitrobenzoate

[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4,5-dimethoxy-2-nitrobenzoate (PubChem CID 4683135) has the molecular formula C25H20N2O7 and a molecular weight of 460.44 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4,5-dimethoxy-2-nitrobenzoate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4,5-dimethoxy-2-nitrobenzoate
PubChem CID4683135
Molecular FormulaC25H20N2O7
Molecular Weight460.44 g/mol
Exact Mass460.13
IUPAC Name[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4,5-dimethoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)OC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C25H20N2O7/c1-32-21-12-17(20(27(30)31)13-22(21)33-2)25(29)34-24(15-8-4-3-5-9-15)23(28)18-14-26-19-11-7-6-10-16(18)19/h3-14,24,26H,1-2H3
InChIKeyBRWRUSXVWJXOTF-UHFFFAOYSA-N
XLogP4.87
TPSA120.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-1-(1H-indol-3-yl)-2-(2-nitrophenoxy)-2-phenylethanone
CID 7503564
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-methoxy-4-propoxybenzoate
CID 3504563
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate
CID 2479594
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dimethylbenzoate
CID 4571389
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 3908081
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 4025010
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-(2-methoxy-4-methylphenoxy)acetate
CID 3388091
4-ethoxy-N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-methoxy-2-nitrobenzamide
CID 46533478
[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385767
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
CID 8603996
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 29484248
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 42984050

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4,5-dimethoxy-2-nitrobenzoate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4,5-dimethoxy-2-nitrobenzoate (CID 4683135) is [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4,5-dimethoxy-2-nitrobenzoate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4,5-dimethoxy-2-nitrobenzoate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4,5-dimethoxy-2-nitrobenzoate is COc1cc(C(=O)OC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4,5-dimethoxy-2-nitrobenzoate?
The InChIKey is BRWRUSXVWJXOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O7/c1-32-21-12-17(20(27(30)31)13-22(21)33-2)25(29)34-24(15-8-4-3-5-9-15)23(28)18-14-26-19-11-7-6-10-16(18)19/h3-14,24,26H,1-2H3.
What are the key properties of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4,5-dimethoxy-2-nitrobenzoate?
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4,5-dimethoxy-2-nitrobenzoate has a molecular weight of 460.44 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4,5-dimethoxy-2-nitrobenzoate is sourced from PubChem (CID 4683135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).