3-(2,3-dimethoxynaphthalen-1-yl)-5-nitro-1H-indole

C20H16N2O4 — CID 59364243

IUPAC3-(2,3-dimethoxynaphthalen-1-yl)-5-nitro-1H-indole
SMILESCOc1cc2ccccc2c(-c2c[nH]c3ccc([N+](=O)[O-])cc23)c1OC
InChIInChI=1S/C20H16N2O4/c1-25-18-9-12-5-3-4-6-14(12)19(20(18)26-2)16-11-21-17-8-7-13(22(23)24)10-15(16)17/h3-11,21H,1-2H3
InChIKeyCEVDYWJHHWVSIR-UHFFFAOYSA-N
MW348.36 g/mol
LogP4.91
Rot. Bonds4

About 3-(2,3-dimethoxynaphthalen-1-yl)-5-nitro-1H-indole

3-(2,3-dimethoxynaphthalen-1-yl)-5-nitro-1H-indole (PubChem CID 59364243) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is 3-(2,3-dimethoxynaphthalen-1-yl)-5-nitro-1H-indole.

Molecular Properties

Compound Name3-(2,3-dimethoxynaphthalen-1-yl)-5-nitro-1H-indole
PubChem CID59364243
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Name3-(2,3-dimethoxynaphthalen-1-yl)-5-nitro-1H-indole
SMILESCOc1cc2ccccc2c(-c2c[nH]c3ccc([N+](=O)[O-])cc23)c1OC
InChIInChI=1S/C20H16N2O4/c1-25-18-9-12-5-3-4-6-14(12)19(20(18)26-2)16-11-21-17-8-7-13(22(23)24)10-15(16)17/h3-11,21H,1-2H3
InChIKeyCEVDYWJHHWVSIR-UHFFFAOYSA-N
XLogP4.91
TPSA77.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 54.91
H-Bond Donors ≤ 51
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 3-(2,3-dimethoxynaphthalen-1-yl)-5-nitro-1H-indole?
The IUPAC name of 3-(2,3-dimethoxynaphthalen-1-yl)-5-nitro-1H-indole (CID 59364243) is 3-(2,3-dimethoxynaphthalen-1-yl)-5-nitro-1H-indole.
What is the SMILES notation for 3-(2,3-dimethoxynaphthalen-1-yl)-5-nitro-1H-indole?
The canonical SMILES for 3-(2,3-dimethoxynaphthalen-1-yl)-5-nitro-1H-indole is COc1cc2ccccc2c(-c2c[nH]c3ccc([N+](=O)[O-])cc23)c1OC.
What is the InChIKey of 3-(2,3-dimethoxynaphthalen-1-yl)-5-nitro-1H-indole?
The InChIKey is CEVDYWJHHWVSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4/c1-25-18-9-12-5-3-4-6-14(12)19(20(18)26-2)16-11-21-17-8-7-13(22(23)24)10-15(16)17/h3-11,21H,1-2H3.
What are the key properties of 3-(2,3-dimethoxynaphthalen-1-yl)-5-nitro-1H-indole?
3-(2,3-dimethoxynaphthalen-1-yl)-5-nitro-1H-indole has a molecular weight of 348.36 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethoxynaphthalen-1-yl)-5-nitro-1H-indole is sourced from PubChem (CID 59364243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).