2-(2-methoxy-5-nitrophenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone

C20H19N3O5 — CID 30311260

IUPAC2-(2-methoxy-5-nitrophenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
SMILESCOc1ccc([N+](=O)[O-])cc1OCC(=O)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C20H19N3O5/c1-27-18-7-6-13(23(25)26)10-19(18)28-12-20(24)22-9-8-17-15(11-22)14-4-2-3-5-16(14)21-17/h2-7,10,21H,8-9,11-12H2,1H3
InChIKeyFUOLDSMGFIYWHJ-UHFFFAOYSA-N
MW381.39 g/mol
LogP3.05
Rot. Bonds5

About 2-(2-methoxy-5-nitrophenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone

2-(2-methoxy-5-nitrophenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone (PubChem CID 30311260) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is 2-(2-methoxy-5-nitrophenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone.

Molecular Properties

Compound Name2-(2-methoxy-5-nitrophenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
PubChem CID30311260
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name2-(2-methoxy-5-nitrophenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
SMILESCOc1ccc([N+](=O)[O-])cc1OCC(=O)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C20H19N3O5/c1-27-18-7-6-13(23(25)26)10-19(18)28-12-20(24)22-9-8-17-15(11-22)14-4-2-3-5-16(14)21-17/h2-7,10,21H,8-9,11-12H2,1H3
InChIKeyFUOLDSMGFIYWHJ-UHFFFAOYSA-N
XLogP3.05
TPSA97.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', '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 2-(2-methoxy-5-nitrophenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The IUPAC name of 2-(2-methoxy-5-nitrophenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone (CID 30311260) is 2-(2-methoxy-5-nitrophenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone.
What is the SMILES notation for 2-(2-methoxy-5-nitrophenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The canonical SMILES for 2-(2-methoxy-5-nitrophenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone is COc1ccc([N+](=O)[O-])cc1OCC(=O)N1CCc2[nH]c3ccccc3c2C1.
What is the InChIKey of 2-(2-methoxy-5-nitrophenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The InChIKey is FUOLDSMGFIYWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-27-18-7-6-13(23(25)26)10-19(18)28-12-20(24)22-9-8-17-15(11-22)14-4-2-3-5-16(14)21-17/h2-7,10,21H,8-9,11-12H2,1H3.
What are the key properties of 2-(2-methoxy-5-nitrophenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
2-(2-methoxy-5-nitrophenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone has a molecular weight of 381.39 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-5-nitrophenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone is sourced from PubChem (CID 30311260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).