1-[4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-2-methylpropan-1-one

C20H27N3O2 — CID 56792883

IUPAC1-[4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCCN(C(C)C(=O)c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C20H27N3O2/c1-14(2)20(25)23-10-6-9-22(11-12-23)15(3)19(24)17-13-21-18-8-5-4-7-16(17)18/h4-5,7-8,13-15,21H,6,9-12H2,1-3H3
InChIKeyXQUDYZCYCRNUIJ-UHFFFAOYSA-N
MW341.46 g/mol
LogP2.93
Rot. Bonds4

About 1-[4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-2-methylpropan-1-one

1-[4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-2-methylpropan-1-one (PubChem CID 56792883) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 1-[4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
PubChem CID56792883
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name1-[4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCCN(C(C)C(=O)c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C20H27N3O2/c1-14(2)20(25)23-10-6-9-22(11-12-23)15(3)19(24)17-13-21-18-8-5-4-7-16(17)18/h4-5,7-8,13-15,21H,6,9-12H2,1-3H3
InChIKeyXQUDYZCYCRNUIJ-UHFFFAOYSA-N
XLogP2.93
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-2-methylpropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-(4-benzoylpiperazin-1-yl)-1-(1H-indol-3-yl)propan-1-one
CID 8597001
2-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]propanamide
CID 47087719
tert-butyl 4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 60587797
(2S)-2-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 41045642
(2S)-2-(4-hydroxypiperidin-1-yl)-1-(1H-indol-3-yl)propan-1-one
CID 34134673
(2R)-1-(1H-indol-3-yl)-2-[(3R)-3-methylpiperidin-1-yl]propan-1-one
CID 99978373
1-(1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one
CID 42893259
1-(1H-indol-3-yl)-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-1-one
CID 3539661
1-(1H-indol-3-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 46662835
(2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 8693613
1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-2-methylpropan-1-one
CID 18159897
(2R)-2-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 99802307

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-2-methylpropan-1-one (CID 56792883) is 1-[4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCCN(C(C)C(=O)c2c[nH]c3ccccc23)CC1.
What is the InChIKey of 1-[4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The InChIKey is XQUDYZCYCRNUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-14(2)20(25)23-10-6-9-22(11-12-23)15(3)19(24)17-13-21-18-8-5-4-7-16(17)18/h4-5,7-8,13-15,21H,6,9-12H2,1-3H3.
What are the key properties of 1-[4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-2-methylpropan-1-one?
1-[4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-2-methylpropan-1-one has a molecular weight of 341.46 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 56792883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).