3-[1-(2-methoxyphenyl)-2-nitroethyl]-1H-indole

C17H16N2O3 — CID 4885617

IUPAC3-[1-(2-methoxyphenyl)-2-nitroethyl]-1H-indole
SMILESCOc1ccccc1C(C[N+](=O)[O-])c1c[nH]c2ccccc12
InChIInChI=1S/C17H16N2O3/c1-22-17-9-5-3-7-13(17)15(11-19(20)21)14-10-18-16-8-4-2-6-12(14)16/h2-10,15,18H,11H2,1H3
InChIKeyKKSZVUGVKVEOAK-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.59
Rot. Bonds5

About 3-[1-(2-methoxyphenyl)-2-nitroethyl]-1H-indole

3-[1-(2-methoxyphenyl)-2-nitroethyl]-1H-indole (PubChem CID 4885617) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-[1-(2-methoxyphenyl)-2-nitroethyl]-1H-indole.

Molecular Properties

Compound Name3-[1-(2-methoxyphenyl)-2-nitroethyl]-1H-indole
PubChem CID4885617
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name3-[1-(2-methoxyphenyl)-2-nitroethyl]-1H-indole
SMILESCOc1ccccc1C(C[N+](=O)[O-])c1c[nH]c2ccccc12
InChIInChI=1S/C17H16N2O3/c1-22-17-9-5-3-7-13(17)15(11-19(20)21)14-10-18-16-8-4-2-6-12(14)16/h2-10,15,18H,11H2,1H3
InChIKeyKKSZVUGVKVEOAK-UHFFFAOYSA-N
XLogP3.59
TPSA68.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[1-(2-methoxyphenyl)-2-nitroethyl]-1H-indole?
The IUPAC name of 3-[1-(2-methoxyphenyl)-2-nitroethyl]-1H-indole (CID 4885617) is 3-[1-(2-methoxyphenyl)-2-nitroethyl]-1H-indole.
What is the SMILES notation for 3-[1-(2-methoxyphenyl)-2-nitroethyl]-1H-indole?
The canonical SMILES for 3-[1-(2-methoxyphenyl)-2-nitroethyl]-1H-indole is COc1ccccc1C(C[N+](=O)[O-])c1c[nH]c2ccccc12.
What is the InChIKey of 3-[1-(2-methoxyphenyl)-2-nitroethyl]-1H-indole?
The InChIKey is KKSZVUGVKVEOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-22-17-9-5-3-7-13(17)15(11-19(20)21)14-10-18-16-8-4-2-6-12(14)16/h2-10,15,18H,11H2,1H3.
What are the key properties of 3-[1-(2-methoxyphenyl)-2-nitroethyl]-1H-indole?
3-[1-(2-methoxyphenyl)-2-nitroethyl]-1H-indole has a molecular weight of 296.33 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methoxyphenyl)-2-nitroethyl]-1H-indole is sourced from PubChem (CID 4885617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).