1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide

C13H13N3O2 — CID 57394084

IUPAC1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
SMILESNC(=O)c1ccc2cc3n(c2c1)CCCNC3=O
InChIInChI=1S/C13H13N3O2/c14-12(17)9-3-2-8-6-11-13(18)15-4-1-5-16(11)10(8)7-9/h2-3,6-7H,1,4-5H2,(H2,14,17)(H,15,18)
InChIKeyUUKWKSJYJTXOOA-UHFFFAOYSA-N
MW243.27 g/mol
LogP0.87
Rot. Bonds1

About 1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide

1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide (PubChem CID 57394084) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide.

Molecular Properties

Compound Name1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
PubChem CID57394084
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
SMILESNC(=O)c1ccc2cc3n(c2c1)CCCNC3=O
InChIInChI=1S/C13H13N3O2/c14-12(17)9-3-2-8-6-11-13(18)15-4-1-5-16(11)10(8)7-9/h2-3,6-7H,1,4-5H2,(H2,14,17)(H,15,18)
InChIKeyUUKWKSJYJTXOOA-UHFFFAOYSA-N
XLogP0.87
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
The IUPAC name of 1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide (CID 57394084) is 1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide.
What is the SMILES notation for 1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
The canonical SMILES for 1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide is NC(=O)c1ccc2cc3n(c2c1)CCCNC3=O.
What is the InChIKey of 1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
The InChIKey is UUKWKSJYJTXOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c14-12(17)9-3-2-8-6-11-13(18)15-4-1-5-16(11)10(8)7-9/h2-3,6-7H,1,4-5H2,(H2,14,17)(H,15,18).
What are the key properties of 1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide has a molecular weight of 243.27 g/mol, XLogP of 0.87, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide is sourced from PubChem (CID 57394084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).