1-[6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-2,2-dimethylpropan-1-one

C19H26N2O2 — CID 127245823

IUPAC1-[6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCOCC(Cc2ccc3[nH]ccc3c2)C1
InChIInChI=1S/C19H26N2O2/c1-19(2,3)18(22)21-8-9-23-13-15(12-21)10-14-4-5-17-16(11-14)6-7-20-17/h4-7,11,15,20H,8-10,12-13H2,1-3H3
InChIKeyNCPGQZCZRMFYOR-UHFFFAOYSA-N
MW314.43 g/mol
LogP3.23
Rot. Bonds2

About 1-[6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-2,2-dimethylpropan-1-one

1-[6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-2,2-dimethylpropan-1-one (PubChem CID 127245823) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 1-[6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-2,2-dimethylpropan-1-one
PubChem CID127245823
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name1-[6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCOCC(Cc2ccc3[nH]ccc3c2)C1
InChIInChI=1S/C19H26N2O2/c1-19(2,3)18(22)21-8-9-23-13-15(12-21)10-14-4-5-17-16(11-14)6-7-20-17/h4-7,11,15,20H,8-10,12-13H2,1-3H3
InChIKeyNCPGQZCZRMFYOR-UHFFFAOYSA-N
XLogP3.23
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-2,2-dimethylpropan-1-one with MolForge

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Related Compounds

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
2-cyclopropyl-1-[6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 127245916
[(6S)-6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-1,3-oxazol-4-yl)methanone
CID 124948639
[6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-1,3-oxazol-4-yl)methanone
CID 127245872
2-imidazol-1-yl-1-[6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 127245900
(6S)-4-(cyclopropylmethyl)-6-(1H-indol-5-ylmethyl)-1,4-oxazepane
CID 125013548
(6S)-6-(1H-indol-5-ylmethyl)-4-prop-2-enyl-1,4-oxazepane
CID 124963938
(6R)-6-(1H-indol-5-ylmethyl)-4-prop-2-enyl-1,4-oxazepane
CID 124963939
2-methoxy-2-methyl-1-[(6R)-6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]propan-1-one
CID 124948481
6-(1H-indol-5-ylmethyl)-4-(pyridin-2-ylmethyl)-1,4-oxazepane
CID 127245807
1-[(6R)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepan-4-yl]-2-pyrrolidin-1-ylethanone
CID 125013888

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-2,2-dimethylpropan-1-one (CID 127245823) is 1-[6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCOCC(Cc2ccc3[nH]ccc3c2)C1.
What is the InChIKey of 1-[6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-2,2-dimethylpropan-1-one?
The InChIKey is NCPGQZCZRMFYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-19(2,3)18(22)21-8-9-23-13-15(12-21)10-14-4-5-17-16(11-14)6-7-20-17/h4-7,11,15,20H,8-10,12-13H2,1-3H3.
What are the key properties of 1-[6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-2,2-dimethylpropan-1-one?
1-[6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-2,2-dimethylpropan-1-one has a molecular weight of 314.43 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 127245823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).