2-(methylamino)-1-[6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]ethanone

C18H25N3O2 — CID 127245874

IUPAC2-(methylamino)-1-[6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]ethanone
SMILESCNCC(=O)N1CCOCC(Cc2ccc3c(ccn3C)c2)C1
InChIInChI=1S/C18H25N3O2/c1-19-11-18(22)21-7-8-23-13-15(12-21)9-14-3-4-17-16(10-14)5-6-20(17)2/h3-6,10,15,19H,7-9,11-13H2,1-2H3
InChIKeyBSCVSZZEQHYMDJ-UHFFFAOYSA-N
MW315.42 g/mol
LogP1.42
Rot. Bonds4

About 2-(methylamino)-1-[6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]ethanone

2-(methylamino)-1-[6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]ethanone (PubChem CID 127245874) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 2-(methylamino)-1-[6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-(methylamino)-1-[6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]ethanone
PubChem CID127245874
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name2-(methylamino)-1-[6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]ethanone
SMILESCNCC(=O)N1CCOCC(Cc2ccc3c(ccn3C)c2)C1
InChIInChI=1S/C18H25N3O2/c1-19-11-18(22)21-7-8-23-13-15(12-21)9-14-3-4-17-16(10-14)5-6-20(17)2/h3-6,10,15,19H,7-9,11-13H2,1-2H3
InChIKeyBSCVSZZEQHYMDJ-UHFFFAOYSA-N
XLogP1.42
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-1-[6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]ethanone?
The IUPAC name of 2-(methylamino)-1-[6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]ethanone (CID 127245874) is 2-(methylamino)-1-[6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]ethanone.
What is the SMILES notation for 2-(methylamino)-1-[6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]ethanone?
The canonical SMILES for 2-(methylamino)-1-[6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]ethanone is CNCC(=O)N1CCOCC(Cc2ccc3c(ccn3C)c2)C1.
What is the InChIKey of 2-(methylamino)-1-[6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]ethanone?
The InChIKey is BSCVSZZEQHYMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-19-11-18(22)21-7-8-23-13-15(12-21)9-14-3-4-17-16(10-14)5-6-20(17)2/h3-6,10,15,19H,7-9,11-13H2,1-2H3.
What are the key properties of 2-(methylamino)-1-[6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]ethanone?
2-(methylamino)-1-[6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]ethanone has a molecular weight of 315.42 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-1-[6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]ethanone is sourced from PubChem (CID 127245874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).