3,3-dimethyl-1-[4-[2-(1-methylindol-3-yl)acetyl]-1,4-diazepan-1-yl]butan-1-one

C22H31N3O2 — CID 110809561

IUPAC3,3-dimethyl-1-[4-[2-(1-methylindol-3-yl)acetyl]-1,4-diazepan-1-yl]butan-1-one
SMILESCn1cc(CC(=O)N2CCCN(C(=O)CC(C)(C)C)CC2)c2ccccc21
InChIInChI=1S/C22H31N3O2/c1-22(2,3)15-21(27)25-11-7-10-24(12-13-25)20(26)14-17-16-23(4)19-9-6-5-8-18(17)19/h5-6,8-9,16H,7,10-15H2,1-4H3
InChIKeyOVVRXKBRCVRBEG-UHFFFAOYSA-N
MW369.51 g/mol
LogP3.22
Rot. Bonds3

About 3,3-dimethyl-1-[4-[2-(1-methylindol-3-yl)acetyl]-1,4-diazepan-1-yl]butan-1-one

3,3-dimethyl-1-[4-[2-(1-methylindol-3-yl)acetyl]-1,4-diazepan-1-yl]butan-1-one (PubChem CID 110809561) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 3,3-dimethyl-1-[4-[2-(1-methylindol-3-yl)acetyl]-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[4-[2-(1-methylindol-3-yl)acetyl]-1,4-diazepan-1-yl]butan-1-one
PubChem CID110809561
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name3,3-dimethyl-1-[4-[2-(1-methylindol-3-yl)acetyl]-1,4-diazepan-1-yl]butan-1-one
SMILESCn1cc(CC(=O)N2CCCN(C(=O)CC(C)(C)C)CC2)c2ccccc21
InChIInChI=1S/C22H31N3O2/c1-22(2,3)15-21(27)25-11-7-10-24(12-13-25)20(26)14-17-16-23(4)19-9-6-5-8-18(17)19/h5-6,8-9,16H,7,10-15H2,1-4H3
InChIKeyOVVRXKBRCVRBEG-UHFFFAOYSA-N
XLogP3.22
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,3-dimethyl-1-[4-[2-(1-methylindol-3-yl)acetyl]-1,4-diazepan-1-yl]butan-1-one with MolForge

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Related Compounds

1-[4-[2-(1-methylindol-3-yl)acetyl]piperazin-1-yl]propan-1-one
CID 110799894
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CID 139599568
2-(1-methylindol-3-yl)-1-piperazin-1-ylethanone
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1-(4-hydroxypiperidin-1-yl)-2-(1-methylindol-3-yl)ethanone
CID 96668513
2-(1-methylindol-3-yl)-1-[(3S)-3-phenylazepan-1-yl]ethanone
CID 129409350
1-(4-cyclohexylpiperazin-4-ium-1-yl)-2-(1-methylindol-3-yl)ethanone
CID 3634563
2-(1-methylindol-3-yl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95294044
2-(1-methylindol-3-yl)-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone
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3-[(3R)-1-[2-(1-methylindol-3-yl)acetyl]piperidin-3-yl]propanoic acid
CID 124697845
1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-2-(1-methylindol-3-yl)ethanone
CID 90506349
1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(1-methylindol-3-yl)ethanone
CID 86949788
1-[(3R)-1-[2-(1-methylindol-3-yl)acetyl]piperidin-3-yl]pyrazole-4-carboxylic acid
CID 97252996

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[4-[2-(1-methylindol-3-yl)acetyl]-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 3,3-dimethyl-1-[4-[2-(1-methylindol-3-yl)acetyl]-1,4-diazepan-1-yl]butan-1-one (CID 110809561) is 3,3-dimethyl-1-[4-[2-(1-methylindol-3-yl)acetyl]-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-[4-[2-(1-methylindol-3-yl)acetyl]-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-[4-[2-(1-methylindol-3-yl)acetyl]-1,4-diazepan-1-yl]butan-1-one is Cn1cc(CC(=O)N2CCCN(C(=O)CC(C)(C)C)CC2)c2ccccc21.
What is the InChIKey of 3,3-dimethyl-1-[4-[2-(1-methylindol-3-yl)acetyl]-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is OVVRXKBRCVRBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-22(2,3)15-21(27)25-11-7-10-24(12-13-25)20(26)14-17-16-23(4)19-9-6-5-8-18(17)19/h5-6,8-9,16H,7,10-15H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-[4-[2-(1-methylindol-3-yl)acetyl]-1,4-diazepan-1-yl]butan-1-one?
3,3-dimethyl-1-[4-[2-(1-methylindol-3-yl)acetyl]-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 369.51 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[4-[2-(1-methylindol-3-yl)acetyl]-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 110809561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).