1-methyl-5-nitro-3-phenyl-2-(propoxymethyl)indole

C19H20N2O3 — CID 71148612

IUPAC1-methyl-5-nitro-3-phenyl-2-(propoxymethyl)indole
SMILESCCCOCc1c(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1C
InChIInChI=1S/C19H20N2O3/c1-3-11-24-13-18-19(14-7-5-4-6-8-14)16-12-15(21(22)23)9-10-17(16)20(18)2/h4-10,12H,3,11,13H2,1-2H3
InChIKeyJTVVSKROSCFQOA-UHFFFAOYSA-N
MW324.38 g/mol
LogP4.68
Rot. Bonds6

About 1-methyl-5-nitro-3-phenyl-2-(propoxymethyl)indole

1-methyl-5-nitro-3-phenyl-2-(propoxymethyl)indole (PubChem CID 71148612) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 1-methyl-5-nitro-3-phenyl-2-(propoxymethyl)indole.

Molecular Properties

Compound Name1-methyl-5-nitro-3-phenyl-2-(propoxymethyl)indole
PubChem CID71148612
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name1-methyl-5-nitro-3-phenyl-2-(propoxymethyl)indole
SMILESCCCOCc1c(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1C
InChIInChI=1S/C19H20N2O3/c1-3-11-24-13-18-19(14-7-5-4-6-8-14)16-12-15(21(22)23)9-10-17(16)20(18)2/h4-10,12H,3,11,13H2,1-2H3
InChIKeyJTVVSKROSCFQOA-UHFFFAOYSA-N
XLogP4.68
TPSA57.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methyl-5-nitro-3-phenyl-2-(propoxymethyl)indole?
The IUPAC name of 1-methyl-5-nitro-3-phenyl-2-(propoxymethyl)indole (CID 71148612) is 1-methyl-5-nitro-3-phenyl-2-(propoxymethyl)indole.
What is the SMILES notation for 1-methyl-5-nitro-3-phenyl-2-(propoxymethyl)indole?
The canonical SMILES for 1-methyl-5-nitro-3-phenyl-2-(propoxymethyl)indole is CCCOCc1c(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1C.
What is the InChIKey of 1-methyl-5-nitro-3-phenyl-2-(propoxymethyl)indole?
The InChIKey is JTVVSKROSCFQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-3-11-24-13-18-19(14-7-5-4-6-8-14)16-12-15(21(22)23)9-10-17(16)20(18)2/h4-10,12H,3,11,13H2,1-2H3.
What are the key properties of 1-methyl-5-nitro-3-phenyl-2-(propoxymethyl)indole?
1-methyl-5-nitro-3-phenyl-2-(propoxymethyl)indole has a molecular weight of 324.38 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-nitro-3-phenyl-2-(propoxymethyl)indole is sourced from PubChem (CID 71148612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).