8-[2-(1H-indol-3-yl)acetyl]-2-(2-methoxyethyl)-6,6-dimethyl-5,7,9,9a-tetrahydroimidazo[1,5-a][1,4]diazepine-1,3-dione

C22H28N4O4 — CID 146068869

IUPAC8-[2-(1H-indol-3-yl)acetyl]-2-(2-methoxyethyl)-6,6-dimethyl-5,7,9,9a-tetrahydroimidazo[1,5-a][1,4]diazepine-1,3-dione
SMILESCOCCN1C(=O)C2CN(C(=O)Cc3c[nH]c4ccccc34)CC(C)(C)CN2C1=O
InChIInChI=1S/C22H28N4O4/c1-22(2)13-24(19(27)10-15-11-23-17-7-5-4-6-16(15)17)12-18-20(28)25(8-9-30-3)21(29)26(18)14-22/h4-7,11,18,23H,8-10,12-14H2,1-3H3
InChIKeyACPZDKQZPICPKY-UHFFFAOYSA-N
MW412.49 g/mol
LogP1.86
Rot. Bonds5

About 8-[2-(1H-indol-3-yl)acetyl]-2-(2-methoxyethyl)-6,6-dimethyl-5,7,9,9a-tetrahydroimidazo[1,5-a][1,4]diazepine-1,3-dione

8-[2-(1H-indol-3-yl)acetyl]-2-(2-methoxyethyl)-6,6-dimethyl-5,7,9,9a-tetrahydroimidazo[1,5-a][1,4]diazepine-1,3-dione (PubChem CID 146068869) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 8-[2-(1H-indol-3-yl)acetyl]-2-(2-methoxyethyl)-6,6-dimethyl-5,7,9,9a-tetrahydroimidazo[1,5-a][1,4]diazepine-1,3-dione.

Molecular Properties

Compound Name8-[2-(1H-indol-3-yl)acetyl]-2-(2-methoxyethyl)-6,6-dimethyl-5,7,9,9a-tetrahydroimidazo[1,5-a][1,4]diazepine-1,3-dione
PubChem CID146068869
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name8-[2-(1H-indol-3-yl)acetyl]-2-(2-methoxyethyl)-6,6-dimethyl-5,7,9,9a-tetrahydroimidazo[1,5-a][1,4]diazepine-1,3-dione
SMILESCOCCN1C(=O)C2CN(C(=O)Cc3c[nH]c4ccccc34)CC(C)(C)CN2C1=O
InChIInChI=1S/C22H28N4O4/c1-22(2)13-24(19(27)10-15-11-23-17-7-5-4-6-16(15)17)12-18-20(28)25(8-9-30-3)21(29)26(18)14-22/h4-7,11,18,23H,8-10,12-14H2,1-3H3
InChIKeyACPZDKQZPICPKY-UHFFFAOYSA-N
XLogP1.86
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethylpyrrolidin-1-yl)-2-(1H-indol-3-yl)ethanone
CID 79036611
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(1H-indol-3-yl)ethanone
CID 106671580
8-(1H-indole-4-carbonyl)-6,6-dimethyl-2-(2-methylpropyl)-5,7,9,9a-tetrahydroimidazo[1,5-a][1,4]diazepine-1,3-dione
CID 146068919
1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-(1H-indol-3-yl)ethanone
CID 71099604
1-[2-(1H-indol-3-yl)acetyl]piperidin-4-one
CID 28753763
methyl 2-[8-[4-(1H-indol-3-yl)butan-2-yl]-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
CID 45161323
(3S,4S)-1-[2-(1H-indol-3-yl)acetyl]-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide
CID 110203597
2-(1H-indol-3-yl)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 114390129
2-(1H-indol-3-yl)-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
CID 113003641
N-[2-(1H-indol-3-yl)ethyl]-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 113182459
1-[4-(aminomethyl)piperidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 28706781
1-cyclopropyl-4-[2-(1H-indol-3-yl)acetyl]piperazin-2-one
CID 110743361

Frequently Asked Questions

What is the IUPAC name of 8-[2-(1H-indol-3-yl)acetyl]-2-(2-methoxyethyl)-6,6-dimethyl-5,7,9,9a-tetrahydroimidazo[1,5-a][1,4]diazepine-1,3-dione?
The IUPAC name of 8-[2-(1H-indol-3-yl)acetyl]-2-(2-methoxyethyl)-6,6-dimethyl-5,7,9,9a-tetrahydroimidazo[1,5-a][1,4]diazepine-1,3-dione (CID 146068869) is 8-[2-(1H-indol-3-yl)acetyl]-2-(2-methoxyethyl)-6,6-dimethyl-5,7,9,9a-tetrahydroimidazo[1,5-a][1,4]diazepine-1,3-dione.
What is the SMILES notation for 8-[2-(1H-indol-3-yl)acetyl]-2-(2-methoxyethyl)-6,6-dimethyl-5,7,9,9a-tetrahydroimidazo[1,5-a][1,4]diazepine-1,3-dione?
The canonical SMILES for 8-[2-(1H-indol-3-yl)acetyl]-2-(2-methoxyethyl)-6,6-dimethyl-5,7,9,9a-tetrahydroimidazo[1,5-a][1,4]diazepine-1,3-dione is COCCN1C(=O)C2CN(C(=O)Cc3c[nH]c4ccccc34)CC(C)(C)CN2C1=O.
What is the InChIKey of 8-[2-(1H-indol-3-yl)acetyl]-2-(2-methoxyethyl)-6,6-dimethyl-5,7,9,9a-tetrahydroimidazo[1,5-a][1,4]diazepine-1,3-dione?
The InChIKey is ACPZDKQZPICPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-22(2)13-24(19(27)10-15-11-23-17-7-5-4-6-16(15)17)12-18-20(28)25(8-9-30-3)21(29)26(18)14-22/h4-7,11,18,23H,8-10,12-14H2,1-3H3.
What are the key properties of 8-[2-(1H-indol-3-yl)acetyl]-2-(2-methoxyethyl)-6,6-dimethyl-5,7,9,9a-tetrahydroimidazo[1,5-a][1,4]diazepine-1,3-dione?
8-[2-(1H-indol-3-yl)acetyl]-2-(2-methoxyethyl)-6,6-dimethyl-5,7,9,9a-tetrahydroimidazo[1,5-a][1,4]diazepine-1,3-dione has a molecular weight of 412.49 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(1H-indol-3-yl)acetyl]-2-(2-methoxyethyl)-6,6-dimethyl-5,7,9,9a-tetrahydroimidazo[1,5-a][1,4]diazepine-1,3-dione is sourced from PubChem (CID 146068869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).