formic acid;5-(3-indol-1-ylpropylamino)azepan-2-one

C18H25N3O3 — CID 154913019

IUPACformic acid;5-(3-indol-1-ylpropylamino)azepan-2-one
SMILESO=C1CCC(NCCCn2ccc3ccccc32)CCN1.O=CO
InChIInChI=1S/C17H23N3O.CH2O2/c21-17-7-6-15(8-11-19-17)18-10-3-12-20-13-9-14-4-1-2-5-16(14)20;2-1-3/h1-2,4-5,9,13,15,18H,3,6-8,10-12H2,(H,19,21);1H,(H,2,3)
InChIKeyABVIWXVMKMCKQK-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.99
Rot. Bonds5

About formic acid;5-(3-indol-1-ylpropylamino)azepan-2-one

formic acid;5-(3-indol-1-ylpropylamino)azepan-2-one (PubChem CID 154913019) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is formic acid;5-(3-indol-1-ylpropylamino)azepan-2-one.

Molecular Properties

Compound Nameformic acid;5-(3-indol-1-ylpropylamino)azepan-2-one
PubChem CID154913019
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Nameformic acid;5-(3-indol-1-ylpropylamino)azepan-2-one
SMILESO=C1CCC(NCCCn2ccc3ccccc32)CCN1.O=CO
InChIInChI=1S/C17H23N3O.CH2O2/c21-17-7-6-15(8-11-19-17)18-10-3-12-20-13-9-14-4-1-2-5-16(14)20;2-1-3/h1-2,4-5,9,13,15,18H,3,6-8,10-12H2,(H,19,21);1H,(H,2,3)
InChIKeyABVIWXVMKMCKQK-UHFFFAOYSA-N
XLogP1.99
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formic acid;5-(3-indol-1-ylpropylamino)azepan-2-one?
The IUPAC name of formic acid;5-(3-indol-1-ylpropylamino)azepan-2-one (CID 154913019) is formic acid;5-(3-indol-1-ylpropylamino)azepan-2-one.
What is the SMILES notation for formic acid;5-(3-indol-1-ylpropylamino)azepan-2-one?
The canonical SMILES for formic acid;5-(3-indol-1-ylpropylamino)azepan-2-one is O=C1CCC(NCCCn2ccc3ccccc32)CCN1.O=CO.
What is the InChIKey of formic acid;5-(3-indol-1-ylpropylamino)azepan-2-one?
The InChIKey is ABVIWXVMKMCKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O.CH2O2/c21-17-7-6-15(8-11-19-17)18-10-3-12-20-13-9-14-4-1-2-5-16(14)20;2-1-3/h1-2,4-5,9,13,15,18H,3,6-8,10-12H2,(H,19,21);1H,(H,2,3).
What are the key properties of formic acid;5-(3-indol-1-ylpropylamino)azepan-2-one?
formic acid;5-(3-indol-1-ylpropylamino)azepan-2-one has a molecular weight of 331.42 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;5-(3-indol-1-ylpropylamino)azepan-2-one is sourced from PubChem (CID 154913019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).