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

C17H16N2O3 — CID 748659

IUPAC2-(methoxymethyl)-1-methyl-5-nitro-3-phenylindole
SMILESCOCc1c(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1C
InChIInChI=1S/C17H16N2O3/c1-18-15-9-8-13(19(20)21)10-14(15)17(16(18)11-22-2)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKeyXIGFCTDYKQUJCT-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.90
Rot. Bonds4

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

2-(methoxymethyl)-1-methyl-5-nitro-3-phenylindole (PubChem CID 748659) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-(methoxymethyl)-1-methyl-5-nitro-3-phenylindole.

Molecular Properties

Compound Name2-(methoxymethyl)-1-methyl-5-nitro-3-phenylindole
PubChem CID748659
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name2-(methoxymethyl)-1-methyl-5-nitro-3-phenylindole
SMILESCOCc1c(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1C
InChIInChI=1S/C17H16N2O3/c1-18-15-9-8-13(19(20)21)10-14(15)17(16(18)11-22-2)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKeyXIGFCTDYKQUJCT-UHFFFAOYSA-N
XLogP3.90
TPSA57.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.90
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 2-(methoxymethyl)-1-methyl-5-nitro-3-phenylindole?
The IUPAC name of 2-(methoxymethyl)-1-methyl-5-nitro-3-phenylindole (CID 748659) is 2-(methoxymethyl)-1-methyl-5-nitro-3-phenylindole.
What is the SMILES notation for 2-(methoxymethyl)-1-methyl-5-nitro-3-phenylindole?
The canonical SMILES for 2-(methoxymethyl)-1-methyl-5-nitro-3-phenylindole is COCc1c(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1C.
What is the InChIKey of 2-(methoxymethyl)-1-methyl-5-nitro-3-phenylindole?
The InChIKey is XIGFCTDYKQUJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-18-15-9-8-13(19(20)21)10-14(15)17(16(18)11-22-2)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3.
What are the key properties of 2-(methoxymethyl)-1-methyl-5-nitro-3-phenylindole?
2-(methoxymethyl)-1-methyl-5-nitro-3-phenylindole has a molecular weight of 296.33 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-1-methyl-5-nitro-3-phenylindole is sourced from PubChem (CID 748659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).