5-nitro-1-(3,4,5-trimethoxyphenyl)indole

C17H16N2O5 — CID 139938209

IUPAC5-nitro-1-(3,4,5-trimethoxyphenyl)indole
SMILESCOc1cc(-n2ccc3cc([N+](=O)[O-])ccc32)cc(OC)c1OC
InChIInChI=1S/C17H16N2O5/c1-22-15-9-13(10-16(23-2)17(15)24-3)18-7-6-11-8-12(19(20)21)4-5-14(11)18/h4-10H,1-3H3
InChIKeyLPFYNZAITIZVEZ-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.56
Rot. Bonds5

About 5-nitro-1-(3,4,5-trimethoxyphenyl)indole

5-nitro-1-(3,4,5-trimethoxyphenyl)indole (PubChem CID 139938209) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is 5-nitro-1-(3,4,5-trimethoxyphenyl)indole.

Molecular Properties

Compound Name5-nitro-1-(3,4,5-trimethoxyphenyl)indole
PubChem CID139938209
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name5-nitro-1-(3,4,5-trimethoxyphenyl)indole
SMILESCOc1cc(-n2ccc3cc([N+](=O)[O-])ccc32)cc(OC)c1OC
InChIInChI=1S/C17H16N2O5/c1-22-15-9-13(10-16(23-2)17(15)24-3)18-7-6-11-8-12(19(20)21)4-5-14(11)18/h4-10H,1-3H3
InChIKeyLPFYNZAITIZVEZ-UHFFFAOYSA-N
XLogP3.56
TPSA75.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-nitro-1-(3,4,5-trimethoxyphenyl)indole?
The IUPAC name of 5-nitro-1-(3,4,5-trimethoxyphenyl)indole (CID 139938209) is 5-nitro-1-(3,4,5-trimethoxyphenyl)indole.
What is the SMILES notation for 5-nitro-1-(3,4,5-trimethoxyphenyl)indole?
The canonical SMILES for 5-nitro-1-(3,4,5-trimethoxyphenyl)indole is COc1cc(-n2ccc3cc([N+](=O)[O-])ccc32)cc(OC)c1OC.
What is the InChIKey of 5-nitro-1-(3,4,5-trimethoxyphenyl)indole?
The InChIKey is LPFYNZAITIZVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-22-15-9-13(10-16(23-2)17(15)24-3)18-7-6-11-8-12(19(20)21)4-5-14(11)18/h4-10H,1-3H3.
What are the key properties of 5-nitro-1-(3,4,5-trimethoxyphenyl)indole?
5-nitro-1-(3,4,5-trimethoxyphenyl)indole has a molecular weight of 328.32 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1-(3,4,5-trimethoxyphenyl)indole is sourced from PubChem (CID 139938209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).