1-[4-[2-(1,2-dimethylindol-3-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one

C21H29N3O2 — CID 110806360

IUPAC1-[4-[2-(1,2-dimethylindol-3-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
SMILESCc1c(CC(=O)N2CCCN(C(=O)C(C)C)CC2)c2ccccc2n1C
InChIInChI=1S/C21H29N3O2/c1-15(2)21(26)24-11-7-10-23(12-13-24)20(25)14-18-16(3)22(4)19-9-6-5-8-17(18)19/h5-6,8-9,15H,7,10-14H2,1-4H3
InChIKeyCRYPXIKIUWRRKJ-UHFFFAOYSA-N
MW355.48 g/mol
LogP2.75
Rot. Bonds3

About 1-[4-[2-(1,2-dimethylindol-3-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one

1-[4-[2-(1,2-dimethylindol-3-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one (PubChem CID 110806360) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 1-[4-[2-(1,2-dimethylindol-3-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[2-(1,2-dimethylindol-3-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
PubChem CID110806360
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name1-[4-[2-(1,2-dimethylindol-3-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
SMILESCc1c(CC(=O)N2CCCN(C(=O)C(C)C)CC2)c2ccccc2n1C
InChIInChI=1S/C21H29N3O2/c1-15(2)21(26)24-11-7-10-23(12-13-24)20(25)14-18-16(3)22(4)19-9-6-5-8-17(18)19/h5-6,8-9,15H,7,10-14H2,1-4H3
InChIKeyCRYPXIKIUWRRKJ-UHFFFAOYSA-N
XLogP2.75
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,2-dimethylindol-3-yl)-1-piperidin-1-ylethanone
CID 110768819
4-[2-(1,2-dimethylindol-3-yl)acetyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110813872
2-(1,2-dimethylindol-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 110804596
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(1,2-dimethylindol-3-yl)ethanone
CID 110800544
N-tert-butyl-4-[2-(1,2-dimethylindol-3-yl)acetyl]piperazine-1-carboxamide
CID 110813029
2-methyl-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110806399
2-(1,2-dimethylindol-3-yl)acetamide
CID 67627690
2-(1,2-dimethylindol-3-yl)-1-(2-ethylpiperidin-1-yl)ethanone
CID 113211418
3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid
CID 3238984
1-[4-[2-(4-bromophenyl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796892
1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-2-methylpropan-1-one
CID 18159897
1-[4-[3-(2-aminophenyl)propanoyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 120609476

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1,2-dimethylindol-3-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[2-(1,2-dimethylindol-3-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one (CID 110806360) is 1-[4-[2-(1,2-dimethylindol-3-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[2-(1,2-dimethylindol-3-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[2-(1,2-dimethylindol-3-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one is Cc1c(CC(=O)N2CCCN(C(=O)C(C)C)CC2)c2ccccc2n1C.
What is the InChIKey of 1-[4-[2-(1,2-dimethylindol-3-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The InChIKey is CRYPXIKIUWRRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-15(2)21(26)24-11-7-10-23(12-13-24)20(25)14-18-16(3)22(4)19-9-6-5-8-17(18)19/h5-6,8-9,15H,7,10-14H2,1-4H3.
What are the key properties of 1-[4-[2-(1,2-dimethylindol-3-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one?
1-[4-[2-(1,2-dimethylindol-3-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one has a molecular weight of 355.48 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1,2-dimethylindol-3-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 110806360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).