2-(3-nitrophenoxy)-1-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)ethanone

C20H19N3O4 — CID 22720807

IUPAC2-(3-nitrophenoxy)-1-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)ethanone
SMILESO=C(COc1cccc([N+](=O)[O-])c1)c1c2n(c3ccccc13)CCNCC2
InChIInChI=1S/C20H19N3O4/c24-19(13-27-15-5-3-4-14(12-15)23(25)26)20-16-6-1-2-7-17(16)22-11-10-21-9-8-18(20)22/h1-7,12,21H,8-11,13H2
InChIKeyICSDOXZXOIHMPN-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.96
Rot. Bonds5

About 2-(3-nitrophenoxy)-1-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)ethanone

2-(3-nitrophenoxy)-1-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)ethanone (PubChem CID 22720807) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 2-(3-nitrophenoxy)-1-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)ethanone.

Molecular Properties

Compound Name2-(3-nitrophenoxy)-1-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)ethanone
PubChem CID22720807
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name2-(3-nitrophenoxy)-1-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)ethanone
SMILESO=C(COc1cccc([N+](=O)[O-])c1)c1c2n(c3ccccc13)CCNCC2
InChIInChI=1S/C20H19N3O4/c24-19(13-27-15-5-3-4-14(12-15)23(25)26)20-16-6-1-2-7-17(16)22-11-10-21-9-8-18(20)22/h1-7,12,21H,8-11,13H2
InChIKeyICSDOXZXOIHMPN-UHFFFAOYSA-N
XLogP2.96
TPSA86.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.96
H-Bond Donors ≤ 51
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 2-(3-nitrophenoxy)-1-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)ethanone?
The IUPAC name of 2-(3-nitrophenoxy)-1-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)ethanone (CID 22720807) is 2-(3-nitrophenoxy)-1-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)ethanone.
What is the SMILES notation for 2-(3-nitrophenoxy)-1-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)ethanone?
The canonical SMILES for 2-(3-nitrophenoxy)-1-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)ethanone is O=C(COc1cccc([N+](=O)[O-])c1)c1c2n(c3ccccc13)CCNCC2.
What is the InChIKey of 2-(3-nitrophenoxy)-1-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)ethanone?
The InChIKey is ICSDOXZXOIHMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c24-19(13-27-15-5-3-4-14(12-15)23(25)26)20-16-6-1-2-7-17(16)22-11-10-21-9-8-18(20)22/h1-7,12,21H,8-11,13H2.
What are the key properties of 2-(3-nitrophenoxy)-1-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)ethanone?
2-(3-nitrophenoxy)-1-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)ethanone has a molecular weight of 365.39 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenoxy)-1-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)ethanone is sourced from PubChem (CID 22720807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).