5-(1H-indol-3-yl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,7-dihydro-2H-1,3-oxazepin-4-one

C20H16N4O2 — CID 143620498

IUPAC5-(1H-indol-3-yl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,7-dihydro-2H-1,3-oxazepin-4-one
SMILESO=C1NCOCC(c2c[nH]c3ncccc23)=C1c1c[nH]c2ccccc12
InChIInChI=1S/C20H16N4O2/c25-20-18(15-9-22-17-6-2-1-4-12(15)17)16(10-26-11-24-20)14-8-23-19-13(14)5-3-7-21-19/h1-9,22H,10-11H2,(H,21,23)(H,24,25)
InChIKeyIWGPPMKKRWZIQV-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.06
Rot. Bonds2

About 5-(1H-indol-3-yl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,7-dihydro-2H-1,3-oxazepin-4-one

5-(1H-indol-3-yl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,7-dihydro-2H-1,3-oxazepin-4-one (PubChem CID 143620498) has the molecular formula C20H16N4O2 and a molecular weight of 344.37 g/mol. Its IUPAC name is 5-(1H-indol-3-yl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,7-dihydro-2H-1,3-oxazepin-4-one.

Molecular Properties

Compound Name5-(1H-indol-3-yl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,7-dihydro-2H-1,3-oxazepin-4-one
PubChem CID143620498
Molecular FormulaC20H16N4O2
Molecular Weight344.37 g/mol
Exact Mass344.13
IUPAC Name5-(1H-indol-3-yl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,7-dihydro-2H-1,3-oxazepin-4-one
SMILESO=C1NCOCC(c2c[nH]c3ncccc23)=C1c1c[nH]c2ccccc12
InChIInChI=1S/C20H16N4O2/c25-20-18(15-9-22-17-6-2-1-4-12(15)17)16(10-26-11-24-20)14-8-23-19-13(14)5-3-7-21-19/h1-9,22H,10-11H2,(H,21,23)(H,24,25)
InChIKeyIWGPPMKKRWZIQV-UHFFFAOYSA-N
XLogP3.06
TPSA82.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-pyridazin-4-yl-1H-pyrrolo[2,3-b]pyridine
CID 175782285
3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-indol-5-ol
CID 58797909
6-phenyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyridin-2-one
CID 53494817
CID 69492636
CID 69492636
6-(1H-indol-3-yl)-1H-pyrimidin-2-one
CID 116900685
3-[4-(1H-indol-3-yl)phenyl]-1H-indole
CID 175007681
3-pyridin-4-yl-1H-indole
CID 159430533
3,4-bis(1H-indol-3-yl)-1-methylpyrrole-2,5-dione
CID 2400
3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazole
CID 163936836
3-(3H-isoindol-1-yl)-1H-pyrrolo[2,3-b]pyridine
CID 152961417
bis(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 151992527
methyl 2-(1H-indol-3-yl)pyridine-3-carboxylate
CID 15287367

Frequently Asked Questions

What is the IUPAC name of 5-(1H-indol-3-yl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,7-dihydro-2H-1,3-oxazepin-4-one?
The IUPAC name of 5-(1H-indol-3-yl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,7-dihydro-2H-1,3-oxazepin-4-one (CID 143620498) is 5-(1H-indol-3-yl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,7-dihydro-2H-1,3-oxazepin-4-one.
What is the SMILES notation for 5-(1H-indol-3-yl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,7-dihydro-2H-1,3-oxazepin-4-one?
The canonical SMILES for 5-(1H-indol-3-yl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,7-dihydro-2H-1,3-oxazepin-4-one is O=C1NCOCC(c2c[nH]c3ncccc23)=C1c1c[nH]c2ccccc12.
What is the InChIKey of 5-(1H-indol-3-yl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,7-dihydro-2H-1,3-oxazepin-4-one?
The InChIKey is IWGPPMKKRWZIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2/c25-20-18(15-9-22-17-6-2-1-4-12(15)17)16(10-26-11-24-20)14-8-23-19-13(14)5-3-7-21-19/h1-9,22H,10-11H2,(H,21,23)(H,24,25).
What are the key properties of 5-(1H-indol-3-yl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,7-dihydro-2H-1,3-oxazepin-4-one?
5-(1H-indol-3-yl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,7-dihydro-2H-1,3-oxazepin-4-one has a molecular weight of 344.37 g/mol, XLogP of 3.06, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-indol-3-yl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,7-dihydro-2H-1,3-oxazepin-4-one is sourced from PubChem (CID 143620498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).