1-[(6S)-6-[(1-acetylindol-5-yl)methyl]-1,4-oxazepan-4-yl]butan-1-one

C20H26N2O3 — CID 124945572

IUPAC1-[(6S)-6-[(1-acetylindol-5-yl)methyl]-1,4-oxazepan-4-yl]butan-1-one
SMILESCCCC(=O)N1CCOC[C@@H](Cc2ccc3c(ccn3C(C)=O)c2)C1
InChIInChI=1S/C20H26N2O3/c1-3-4-20(24)21-9-10-25-14-17(13-21)11-16-5-6-19-18(12-16)7-8-22(19)15(2)23/h5-8,12,17H,3-4,9-11,13-14H2,1-2H3/t17-/m0/s1
InChIKeyBRXZUUXQJDCYRW-KRWDZBQOSA-N
MW342.44 g/mol
LogP3.12
Rot. Bonds4

About 1-[(6S)-6-[(1-acetylindol-5-yl)methyl]-1,4-oxazepan-4-yl]butan-1-one

1-[(6S)-6-[(1-acetylindol-5-yl)methyl]-1,4-oxazepan-4-yl]butan-1-one (PubChem CID 124945572) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-[(6S)-6-[(1-acetylindol-5-yl)methyl]-1,4-oxazepan-4-yl]butan-1-one.

Molecular Properties

Compound Name1-[(6S)-6-[(1-acetylindol-5-yl)methyl]-1,4-oxazepan-4-yl]butan-1-one
PubChem CID124945572
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name1-[(6S)-6-[(1-acetylindol-5-yl)methyl]-1,4-oxazepan-4-yl]butan-1-one
SMILESCCCC(=O)N1CCOC[C@@H](Cc2ccc3c(ccn3C(C)=O)c2)C1
InChIInChI=1S/C20H26N2O3/c1-3-4-20(24)21-9-10-25-14-17(13-21)11-16-5-6-19-18(12-16)7-8-22(19)15(2)23/h5-8,12,17H,3-4,9-11,13-14H2,1-2H3/t17-/m0/s1
InChIKeyBRXZUUXQJDCYRW-KRWDZBQOSA-N
XLogP3.12
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(6S)-6-[(1-acetylindol-5-yl)methyl]-1,4-oxazepan-4-yl]butan-1-one with MolForge

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Related Compounds

2-cyclopropyl-1-[(6R)-6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]ethanone
CID 124959943
2-(methylamino)-1-[6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]ethanone
CID 127245874
2-methoxy-2-methyl-1-[(6R)-6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]propan-1-one
CID 124948481
1-[(6S)-6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-2-methoxyethanone
CID 124974552
1-[(6R)-6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-2-methoxyethanone
CID 124974553
3-(1-ethylindol-5-yl)-1-morpholin-4-ylpropan-1-one
CID 71840841
2-cyclopropyl-1-[6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 127245916
2-imidazol-1-yl-1-[6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 127245900
1-[6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-2,2-dimethylpropan-1-one
CID 127245823
1-[(6R)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepan-4-yl]-2-pyrrolidin-1-ylethanone
CID 125013888
3-[(1-butanoylpyrrolidin-3-yl)methyl]benzoic acid
CID 56904595
pyrimidin-2-yl-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125019888

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-6-[(1-acetylindol-5-yl)methyl]-1,4-oxazepan-4-yl]butan-1-one?
The IUPAC name of 1-[(6S)-6-[(1-acetylindol-5-yl)methyl]-1,4-oxazepan-4-yl]butan-1-one (CID 124945572) is 1-[(6S)-6-[(1-acetylindol-5-yl)methyl]-1,4-oxazepan-4-yl]butan-1-one.
What is the SMILES notation for 1-[(6S)-6-[(1-acetylindol-5-yl)methyl]-1,4-oxazepan-4-yl]butan-1-one?
The canonical SMILES for 1-[(6S)-6-[(1-acetylindol-5-yl)methyl]-1,4-oxazepan-4-yl]butan-1-one is CCCC(=O)N1CCOC[C@@H](Cc2ccc3c(ccn3C(C)=O)c2)C1.
What is the InChIKey of 1-[(6S)-6-[(1-acetylindol-5-yl)methyl]-1,4-oxazepan-4-yl]butan-1-one?
The InChIKey is BRXZUUXQJDCYRW-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-3-4-20(24)21-9-10-25-14-17(13-21)11-16-5-6-19-18(12-16)7-8-22(19)15(2)23/h5-8,12,17H,3-4,9-11,13-14H2,1-2H3/t17-/m0/s1.
What are the key properties of 1-[(6S)-6-[(1-acetylindol-5-yl)methyl]-1,4-oxazepan-4-yl]butan-1-one?
1-[(6S)-6-[(1-acetylindol-5-yl)methyl]-1,4-oxazepan-4-yl]butan-1-one has a molecular weight of 342.44 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-6-[(1-acetylindol-5-yl)methyl]-1,4-oxazepan-4-yl]butan-1-one is sourced from PubChem (CID 124945572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).