6'-(2-phenoxyethyl)spiro[1,3-dioxolane-2,1'-2,3,4,5-tetrahydroazepino[4,5-b]indole]-4,5-dione

C22H20N2O5 — CID 139985990

IUPAC6'-(2-phenoxyethyl)spiro[1,3-dioxolane-2,1'-2,3,4,5-tetrahydroazepino[4,5-b]indole]-4,5-dione
SMILESO=C1OC2(CNCCc3c2c2ccccc2n3CCOc2ccccc2)OC1=O
InChIInChI=1S/C22H20N2O5/c25-20-21(26)29-22(28-20)14-23-11-10-18-19(22)16-8-4-5-9-17(16)24(18)12-13-27-15-6-2-1-3-7-15/h1-9,23H,10-14H2
InChIKeyCBASQJPHQNKBFB-UHFFFAOYSA-N
MW392.41 g/mol
LogP2.12
Rot. Bonds4

About 6'-(2-phenoxyethyl)spiro[1,3-dioxolane-2,1'-2,3,4,5-tetrahydroazepino[4,5-b]indole]-4,5-dione

6'-(2-phenoxyethyl)spiro[1,3-dioxolane-2,1'-2,3,4,5-tetrahydroazepino[4,5-b]indole]-4,5-dione (PubChem CID 139985990) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is 6'-(2-phenoxyethyl)spiro[1,3-dioxolane-2,1'-2,3,4,5-tetrahydroazepino[4,5-b]indole]-4,5-dione.

Molecular Properties

Compound Name6'-(2-phenoxyethyl)spiro[1,3-dioxolane-2,1'-2,3,4,5-tetrahydroazepino[4,5-b]indole]-4,5-dione
PubChem CID139985990
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Name6'-(2-phenoxyethyl)spiro[1,3-dioxolane-2,1'-2,3,4,5-tetrahydroazepino[4,5-b]indole]-4,5-dione
SMILESO=C1OC2(CNCCc3c2c2ccccc2n3CCOc2ccccc2)OC1=O
InChIInChI=1S/C22H20N2O5/c25-20-21(26)29-22(28-20)14-23-11-10-18-19(22)16-8-4-5-9-17(16)24(18)12-13-27-15-6-2-1-3-7-15/h1-9,23H,10-14H2
InChIKeyCBASQJPHQNKBFB-UHFFFAOYSA-N
XLogP2.12
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

6-[3-(4-bromophenoxy)propyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
CID 91485829
2,2-diethyl-1-(2-phenoxyethyl)piperazine
CID 64846196
1-(2-phenoxyethyl)piperidin-4-one
CID 70278679
1-(2-phenoxyethyl)piperazine-2,6-dione
CID 66062056
1,2-dimethyl-8-methylsulfonyl-5-(2-phenoxyethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 142759262
1-(2-phenoxyethyl)azepan-2-one
CID 10513813
1-(2-phenoxyethyl)-3-(2-piperidin-1-ylethyl)benzimidazol-2-imine
CID 1043068
9-[3-(4-bromophenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid
CID 155510412
1-methyl-3-(3-phenoxypropyl)benzimidazol-2-one
CID 115576428
1-(2-phenoxyethyl)-N-piperidin-4-ylbenzimidazol-2-amine
CID 15718956
(5Z)-3-methyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 44714236
methyl 6,6-difluoro-9-(2-phenoxyethyl)-7,8-dihydro-5H-carbazole-3-carboxylate
CID 177149426

Frequently Asked Questions

What is the IUPAC name of 6'-(2-phenoxyethyl)spiro[1,3-dioxolane-2,1'-2,3,4,5-tetrahydroazepino[4,5-b]indole]-4,5-dione?
The IUPAC name of 6'-(2-phenoxyethyl)spiro[1,3-dioxolane-2,1'-2,3,4,5-tetrahydroazepino[4,5-b]indole]-4,5-dione (CID 139985990) is 6'-(2-phenoxyethyl)spiro[1,3-dioxolane-2,1'-2,3,4,5-tetrahydroazepino[4,5-b]indole]-4,5-dione.
What is the SMILES notation for 6'-(2-phenoxyethyl)spiro[1,3-dioxolane-2,1'-2,3,4,5-tetrahydroazepino[4,5-b]indole]-4,5-dione?
The canonical SMILES for 6'-(2-phenoxyethyl)spiro[1,3-dioxolane-2,1'-2,3,4,5-tetrahydroazepino[4,5-b]indole]-4,5-dione is O=C1OC2(CNCCc3c2c2ccccc2n3CCOc2ccccc2)OC1=O.
What is the InChIKey of 6'-(2-phenoxyethyl)spiro[1,3-dioxolane-2,1'-2,3,4,5-tetrahydroazepino[4,5-b]indole]-4,5-dione?
The InChIKey is CBASQJPHQNKBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5/c25-20-21(26)29-22(28-20)14-23-11-10-18-19(22)16-8-4-5-9-17(16)24(18)12-13-27-15-6-2-1-3-7-15/h1-9,23H,10-14H2.
What are the key properties of 6'-(2-phenoxyethyl)spiro[1,3-dioxolane-2,1'-2,3,4,5-tetrahydroazepino[4,5-b]indole]-4,5-dione?
6'-(2-phenoxyethyl)spiro[1,3-dioxolane-2,1'-2,3,4,5-tetrahydroazepino[4,5-b]indole]-4,5-dione has a molecular weight of 392.41 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-(2-phenoxyethyl)spiro[1,3-dioxolane-2,1'-2,3,4,5-tetrahydroazepino[4,5-b]indole]-4,5-dione is sourced from PubChem (CID 139985990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).