ethyl 2-[2,5-dimethyl-3-(8-nitroquinolin-4-yl)indol-1-yl]acetate

C23H21N3O4 — CID 86600927

IUPACethyl 2-[2,5-dimethyl-3-(8-nitroquinolin-4-yl)indol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(-c2ccnc3c([N+](=O)[O-])cccc23)c2cc(C)ccc21
InChIInChI=1S/C23H21N3O4/c1-4-30-21(27)13-25-15(3)22(18-12-14(2)8-9-19(18)25)16-10-11-24-23-17(16)6-5-7-20(23)26(28)29/h5-12H,4,13H2,1-3H3
InChIKeyGDVXLDKXTVNZMU-UHFFFAOYSA-N
MW403.44 g/mol
LogP4.94
Rot. Bonds5

About ethyl 2-[2,5-dimethyl-3-(8-nitroquinolin-4-yl)indol-1-yl]acetate

ethyl 2-[2,5-dimethyl-3-(8-nitroquinolin-4-yl)indol-1-yl]acetate (PubChem CID 86600927) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is ethyl 2-[2,5-dimethyl-3-(8-nitroquinolin-4-yl)indol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2,5-dimethyl-3-(8-nitroquinolin-4-yl)indol-1-yl]acetate
PubChem CID86600927
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Nameethyl 2-[2,5-dimethyl-3-(8-nitroquinolin-4-yl)indol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(-c2ccnc3c([N+](=O)[O-])cccc23)c2cc(C)ccc21
InChIInChI=1S/C23H21N3O4/c1-4-30-21(27)13-25-15(3)22(18-12-14(2)8-9-19(18)25)16-10-11-24-23-17(16)6-5-7-20(23)26(28)29/h5-12H,4,13H2,1-3H3
InChIKeyGDVXLDKXTVNZMU-UHFFFAOYSA-N
XLogP4.94
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 54.94
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 ethyl 2-[2,5-dimethyl-3-(8-nitroquinolin-4-yl)indol-1-yl]acetate?
The IUPAC name of ethyl 2-[2,5-dimethyl-3-(8-nitroquinolin-4-yl)indol-1-yl]acetate (CID 86600927) is ethyl 2-[2,5-dimethyl-3-(8-nitroquinolin-4-yl)indol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2,5-dimethyl-3-(8-nitroquinolin-4-yl)indol-1-yl]acetate?
The canonical SMILES for ethyl 2-[2,5-dimethyl-3-(8-nitroquinolin-4-yl)indol-1-yl]acetate is CCOC(=O)Cn1c(C)c(-c2ccnc3c([N+](=O)[O-])cccc23)c2cc(C)ccc21.
What is the InChIKey of ethyl 2-[2,5-dimethyl-3-(8-nitroquinolin-4-yl)indol-1-yl]acetate?
The InChIKey is GDVXLDKXTVNZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-4-30-21(27)13-25-15(3)22(18-12-14(2)8-9-19(18)25)16-10-11-24-23-17(16)6-5-7-20(23)26(28)29/h5-12H,4,13H2,1-3H3.
What are the key properties of ethyl 2-[2,5-dimethyl-3-(8-nitroquinolin-4-yl)indol-1-yl]acetate?
ethyl 2-[2,5-dimethyl-3-(8-nitroquinolin-4-yl)indol-1-yl]acetate has a molecular weight of 403.44 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,5-dimethyl-3-(8-nitroquinolin-4-yl)indol-1-yl]acetate is sourced from PubChem (CID 86600927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).