1-methyl-4-[2-(2-methyl-1H-indol-3-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one

C21H28N4O2 — CID 72930165

IUPAC1-methyl-4-[2-(2-methyl-1H-indol-3-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCc1[nH]c2ccccc2c1CC(=O)N1CCN(C)C2(CCNC(=O)CC2)C1
InChIInChI=1S/C21H28N4O2/c1-15-17(16-5-3-4-6-18(16)23-15)13-20(27)25-12-11-24(2)21(14-25)8-7-19(26)22-10-9-21/h3-6,23H,7-14H2,1-2H3,(H,22,26)
InChIKeyWJXMCLFPKNLZIT-UHFFFAOYSA-N
MW368.48 g/mol
LogP1.83
Rot. Bonds2

About 1-methyl-4-[2-(2-methyl-1H-indol-3-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one

1-methyl-4-[2-(2-methyl-1H-indol-3-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 72930165) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-methyl-4-[2-(2-methyl-1H-indol-3-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name1-methyl-4-[2-(2-methyl-1H-indol-3-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID72930165
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name1-methyl-4-[2-(2-methyl-1H-indol-3-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCc1[nH]c2ccccc2c1CC(=O)N1CCN(C)C2(CCNC(=O)CC2)C1
InChIInChI=1S/C21H28N4O2/c1-15-17(16-5-3-4-6-18(16)23-15)13-20(27)25-12-11-24(2)21(14-25)8-7-19(26)22-10-9-21/h3-6,23H,7-14H2,1-2H3,(H,22,26)
InChIKeyWJXMCLFPKNLZIT-UHFFFAOYSA-N
XLogP1.83
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-(3-pyridin-2-ylpropanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72923202
(6R)-1-methyl-4-(2-methylsulfanylacetyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97152352
1-(4-acetylpiperazin-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone
CID 31858024
1-(3-hydroxy-3-methylpiperidin-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone
CID 115874683
(6S)-4-(2-cyclopentylacetyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97132445
(6S)-1-methyl-4-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97133610
1-(azepan-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone
CID 31849728
1-methyl-4-(pyridine-4-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72924847
ethyl 4-[2-(2-methyl-1H-indol-3-yl)acetyl]piperazine-1-carboxylate
CID 31899581
2-(2-methyl-1H-indol-3-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 31853042
(9aR)-8-methyl-2-[2-(2-methyl-1H-indol-3-yl)acetyl]-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 95207457
(6S)-1-methyl-4-(pyrrolidine-1-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97197677

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-(2-methyl-1H-indol-3-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of 1-methyl-4-[2-(2-methyl-1H-indol-3-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 72930165) is 1-methyl-4-[2-(2-methyl-1H-indol-3-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for 1-methyl-4-[2-(2-methyl-1H-indol-3-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for 1-methyl-4-[2-(2-methyl-1H-indol-3-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one is Cc1[nH]c2ccccc2c1CC(=O)N1CCN(C)C2(CCNC(=O)CC2)C1.
What is the InChIKey of 1-methyl-4-[2-(2-methyl-1H-indol-3-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is WJXMCLFPKNLZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-15-17(16-5-3-4-6-18(16)23-15)13-20(27)25-12-11-24(2)21(14-25)8-7-19(26)22-10-9-21/h3-6,23H,7-14H2,1-2H3,(H,22,26).
What are the key properties of 1-methyl-4-[2-(2-methyl-1H-indol-3-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
1-methyl-4-[2-(2-methyl-1H-indol-3-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 368.48 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-(2-methyl-1H-indol-3-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 72930165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).