1-ethyl-2-(methoxymethyl)-5-nitro-3-phenylindole

C18H18N2O3 — CID 787447

IUPAC1-ethyl-2-(methoxymethyl)-5-nitro-3-phenylindole
SMILESCCn1c(COC)c(-c2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H18N2O3/c1-3-19-16-10-9-14(20(21)22)11-15(16)18(17(19)12-23-2)13-7-5-4-6-8-13/h4-11H,3,12H2,1-2H3
InChIKeySUPWNMNOTYAMLG-UHFFFAOYSA-N
MW310.35 g/mol
LogP4.38
Rot. Bonds5

About 1-ethyl-2-(methoxymethyl)-5-nitro-3-phenylindole

1-ethyl-2-(methoxymethyl)-5-nitro-3-phenylindole (PubChem CID 787447) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 1-ethyl-2-(methoxymethyl)-5-nitro-3-phenylindole.

Molecular Properties

Compound Name1-ethyl-2-(methoxymethyl)-5-nitro-3-phenylindole
PubChem CID787447
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name1-ethyl-2-(methoxymethyl)-5-nitro-3-phenylindole
SMILESCCn1c(COC)c(-c2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H18N2O3/c1-3-19-16-10-9-14(20(21)22)11-15(16)18(17(19)12-23-2)13-7-5-4-6-8-13/h4-11H,3,12H2,1-2H3
InChIKeySUPWNMNOTYAMLG-UHFFFAOYSA-N
XLogP4.38
TPSA57.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(methoxymethyl)-5-nitro-3-phenylindole?
The IUPAC name of 1-ethyl-2-(methoxymethyl)-5-nitro-3-phenylindole (CID 787447) is 1-ethyl-2-(methoxymethyl)-5-nitro-3-phenylindole.
What is the SMILES notation for 1-ethyl-2-(methoxymethyl)-5-nitro-3-phenylindole?
The canonical SMILES for 1-ethyl-2-(methoxymethyl)-5-nitro-3-phenylindole is CCn1c(COC)c(-c2ccccc2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-ethyl-2-(methoxymethyl)-5-nitro-3-phenylindole?
The InChIKey is SUPWNMNOTYAMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-3-19-16-10-9-14(20(21)22)11-15(16)18(17(19)12-23-2)13-7-5-4-6-8-13/h4-11H,3,12H2,1-2H3.
What are the key properties of 1-ethyl-2-(methoxymethyl)-5-nitro-3-phenylindole?
1-ethyl-2-(methoxymethyl)-5-nitro-3-phenylindole has a molecular weight of 310.35 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(methoxymethyl)-5-nitro-3-phenylindole is sourced from PubChem (CID 787447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).