4-[2-(2,3-dihydro-1H-indol-3-yl)acetyl]-1-methyl-1,4-diazepan-2-one

C16H21N3O2 — CID 102888858

IUPAC4-[2-(2,3-dihydro-1H-indol-3-yl)acetyl]-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(C(=O)CC2CNc3ccccc32)CC1=O
InChIInChI=1S/C16H21N3O2/c1-18-7-4-8-19(11-16(18)21)15(20)9-12-10-17-14-6-3-2-5-13(12)14/h2-3,5-6,12,17H,4,7-11H2,1H3
InChIKeyNEJGLGUSZVPATN-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.28
Rot. Bonds2

About 4-[2-(2,3-dihydro-1H-indol-3-yl)acetyl]-1-methyl-1,4-diazepan-2-one

4-[2-(2,3-dihydro-1H-indol-3-yl)acetyl]-1-methyl-1,4-diazepan-2-one (PubChem CID 102888858) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-[2-(2,3-dihydro-1H-indol-3-yl)acetyl]-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[2-(2,3-dihydro-1H-indol-3-yl)acetyl]-1-methyl-1,4-diazepan-2-one
PubChem CID102888858
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name4-[2-(2,3-dihydro-1H-indol-3-yl)acetyl]-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(C(=O)CC2CNc3ccccc32)CC1=O
InChIInChI=1S/C16H21N3O2/c1-18-7-4-8-19(11-16(18)21)15(20)9-12-10-17-14-6-3-2-5-13(12)14/h2-3,5-6,12,17H,4,7-11H2,1H3
InChIKeyNEJGLGUSZVPATN-UHFFFAOYSA-N
XLogP1.28
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-dihydro-1H-indol-3-yl)acetyl]-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-[2-(2,3-dihydro-1H-indol-3-yl)acetyl]-1-methyl-1,4-diazepan-2-one (CID 102888858) is 4-[2-(2,3-dihydro-1H-indol-3-yl)acetyl]-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[2-(2,3-dihydro-1H-indol-3-yl)acetyl]-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[2-(2,3-dihydro-1H-indol-3-yl)acetyl]-1-methyl-1,4-diazepan-2-one is CN1CCCN(C(=O)CC2CNc3ccccc32)CC1=O.
What is the InChIKey of 4-[2-(2,3-dihydro-1H-indol-3-yl)acetyl]-1-methyl-1,4-diazepan-2-one?
The InChIKey is NEJGLGUSZVPATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-18-7-4-8-19(11-16(18)21)15(20)9-12-10-17-14-6-3-2-5-13(12)14/h2-3,5-6,12,17H,4,7-11H2,1H3.
What are the key properties of 4-[2-(2,3-dihydro-1H-indol-3-yl)acetyl]-1-methyl-1,4-diazepan-2-one?
4-[2-(2,3-dihydro-1H-indol-3-yl)acetyl]-1-methyl-1,4-diazepan-2-one has a molecular weight of 287.36 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-dihydro-1H-indol-3-yl)acetyl]-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102888858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).