4-(6-amino-1H-indole-3-carbonyl)-1,4-diazepan-2-one

C14H16N4O2 — CID 65360926

IUPAC4-(6-amino-1H-indole-3-carbonyl)-1,4-diazepan-2-one
SMILESNc1ccc2c(C(=O)N3CCCNC(=O)C3)c[nH]c2c1
InChIInChI=1S/C14H16N4O2/c15-9-2-3-10-11(7-17-12(10)6-9)14(20)18-5-1-4-16-13(19)8-18/h2-3,6-7,17H,1,4-5,8,15H2,(H,16,19)
InChIKeyJYJYENJONGIZAV-UHFFFAOYSA-N
MW272.31 g/mol
LogP0.71
Rot. Bonds1

About 4-(6-amino-1H-indole-3-carbonyl)-1,4-diazepan-2-one

4-(6-amino-1H-indole-3-carbonyl)-1,4-diazepan-2-one (PubChem CID 65360926) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 4-(6-amino-1H-indole-3-carbonyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(6-amino-1H-indole-3-carbonyl)-1,4-diazepan-2-one
PubChem CID65360926
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name4-(6-amino-1H-indole-3-carbonyl)-1,4-diazepan-2-one
SMILESNc1ccc2c(C(=O)N3CCCNC(=O)C3)c[nH]c2c1
InChIInChI=1S/C14H16N4O2/c15-9-2-3-10-11(7-17-12(10)6-9)14(20)18-5-1-4-16-13(19)8-18/h2-3,6-7,17H,1,4-5,8,15H2,(H,16,19)
InChIKeyJYJYENJONGIZAV-UHFFFAOYSA-N
XLogP0.71
TPSA91.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-1H-indole-3-carbonyl)-1,4-diazepan-2-one?
The IUPAC name of 4-(6-amino-1H-indole-3-carbonyl)-1,4-diazepan-2-one (CID 65360926) is 4-(6-amino-1H-indole-3-carbonyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(6-amino-1H-indole-3-carbonyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(6-amino-1H-indole-3-carbonyl)-1,4-diazepan-2-one is Nc1ccc2c(C(=O)N3CCCNC(=O)C3)c[nH]c2c1.
What is the InChIKey of 4-(6-amino-1H-indole-3-carbonyl)-1,4-diazepan-2-one?
The InChIKey is JYJYENJONGIZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c15-9-2-3-10-11(7-17-12(10)6-9)14(20)18-5-1-4-16-13(19)8-18/h2-3,6-7,17H,1,4-5,8,15H2,(H,16,19).
What are the key properties of 4-(6-amino-1H-indole-3-carbonyl)-1,4-diazepan-2-one?
4-(6-amino-1H-indole-3-carbonyl)-1,4-diazepan-2-one has a molecular weight of 272.31 g/mol, XLogP of 0.71, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-1H-indole-3-carbonyl)-1,4-diazepan-2-one is sourced from PubChem (CID 65360926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).