ethyl 2-(5-phenylmethoxy-1H-indol-3-yl)acetate;nitromethane

C20H22N2O5 — CID 142512839

IUPACethyl 2-(5-phenylmethoxy-1H-indol-3-yl)acetate;nitromethane
SMILESCCOC(=O)Cc1c[nH]c2ccc(OCc3ccccc3)cc12.C[N+](=O)[O-]
InChIInChI=1S/C19H19NO3.CH3NO2/c1-2-22-19(21)10-15-12-20-18-9-8-16(11-17(15)18)23-13-14-6-4-3-5-7-14;1-2(3)4/h3-9,11-12,20H,2,10,13H2,1H3;1H3
InChIKeyUPLOZTAYTNKNAX-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.75
Rot. Bonds6

About ethyl 2-(5-phenylmethoxy-1H-indol-3-yl)acetate;nitromethane

ethyl 2-(5-phenylmethoxy-1H-indol-3-yl)acetate;nitromethane (PubChem CID 142512839) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is ethyl 2-(5-phenylmethoxy-1H-indol-3-yl)acetate;nitromethane.

Molecular Properties

Compound Nameethyl 2-(5-phenylmethoxy-1H-indol-3-yl)acetate;nitromethane
PubChem CID142512839
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Nameethyl 2-(5-phenylmethoxy-1H-indol-3-yl)acetate;nitromethane
SMILESCCOC(=O)Cc1c[nH]c2ccc(OCc3ccccc3)cc12.C[N+](=O)[O-]
InChIInChI=1S/C19H19NO3.CH3NO2/c1-2-22-19(21)10-15-12-20-18-9-8-16(11-17(15)18)23-13-14-6-4-3-5-7-14;1-2(3)4/h3-9,11-12,20H,2,10,13H2,1H3;1H3
InChIKeyUPLOZTAYTNKNAX-UHFFFAOYSA-N
XLogP3.75
TPSA94.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.75
H-Bond Donors ≤ 51
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

diethyl 2-amino-2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]propanedioate
CID 11502438
ethyl (2S)-3-nitro-2-(5-phenylmethoxy-1H-indol-3-yl)propanoate
CID 155160271
3-(2-nitropropyl)-5-phenylmethoxy-1H-indole
CID 14083171
ethyl (E)-4-(5-phenylmethoxy-1H-indol-3-yl)but-2-enoate
CID 19372353
2-(5-phenylmethoxy-1H-indol-3-yl)acetohydrazide
CID 24801935
methyl 2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]prop-2-enoate
CID 15946338
2-acetamido-3-ethoxy-3-oxo-2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]propanoic acid
CID 154287399
N-methyl-2-(5-phenylmethoxy-1H-indol-3-yl)ethanamine;oxalic acid
CID 25021298
2-methyl-1-(5-phenylmethoxy-1H-indol-3-yl)propan-2-amine
CID 15137731
(2R)-1-(5-phenylmethoxy-1H-indol-3-yl)propan-2-amine
CID 129363588
3-(3-methylbut-2-enyl)-5-phenylmethoxy-1H-indole
CID 10935197
3-(3-ethoxybutyl)-5-phenylmethoxy-1H-indole
CID 162433914

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-phenylmethoxy-1H-indol-3-yl)acetate;nitromethane?
The IUPAC name of ethyl 2-(5-phenylmethoxy-1H-indol-3-yl)acetate;nitromethane (CID 142512839) is ethyl 2-(5-phenylmethoxy-1H-indol-3-yl)acetate;nitromethane.
What is the SMILES notation for ethyl 2-(5-phenylmethoxy-1H-indol-3-yl)acetate;nitromethane?
The canonical SMILES for ethyl 2-(5-phenylmethoxy-1H-indol-3-yl)acetate;nitromethane is CCOC(=O)Cc1c[nH]c2ccc(OCc3ccccc3)cc12.C[N+](=O)[O-].
What is the InChIKey of ethyl 2-(5-phenylmethoxy-1H-indol-3-yl)acetate;nitromethane?
The InChIKey is UPLOZTAYTNKNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3.CH3NO2/c1-2-22-19(21)10-15-12-20-18-9-8-16(11-17(15)18)23-13-14-6-4-3-5-7-14;1-2(3)4/h3-9,11-12,20H,2,10,13H2,1H3;1H3.
What are the key properties of ethyl 2-(5-phenylmethoxy-1H-indol-3-yl)acetate;nitromethane?
ethyl 2-(5-phenylmethoxy-1H-indol-3-yl)acetate;nitromethane has a molecular weight of 370.41 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-phenylmethoxy-1H-indol-3-yl)acetate;nitromethane is sourced from PubChem (CID 142512839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).