1-[5-(benzhydrylideneamino)-1,2-dimethylpyrrolo[2,3-b]pyridin-6-yl]ethanone

C24H21N3O — CID 171819875

IUPAC1-[5-(benzhydrylideneamino)-1,2-dimethylpyrrolo[2,3-b]pyridin-6-yl]ethanone
SMILESCC(=O)c1nc2c(cc1N=C(c1ccccc1)c1ccccc1)cc(C)n2C
InChIInChI=1S/C24H21N3O/c1-16-14-20-15-21(22(17(2)28)26-24(20)27(16)3)25-23(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-15H,1-3H3
InChIKeyOKWDPNGPRUSGAD-UHFFFAOYSA-N
MW367.45 g/mol
LogP5.25
Rot. Bonds4

About 1-[5-(benzhydrylideneamino)-1,2-dimethylpyrrolo[2,3-b]pyridin-6-yl]ethanone

1-[5-(benzhydrylideneamino)-1,2-dimethylpyrrolo[2,3-b]pyridin-6-yl]ethanone (PubChem CID 171819875) has the molecular formula C24H21N3O and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-[5-(benzhydrylideneamino)-1,2-dimethylpyrrolo[2,3-b]pyridin-6-yl]ethanone.

Molecular Properties

Compound Name1-[5-(benzhydrylideneamino)-1,2-dimethylpyrrolo[2,3-b]pyridin-6-yl]ethanone
PubChem CID171819875
Molecular FormulaC24H21N3O
Molecular Weight367.45 g/mol
Exact Mass367.17
IUPAC Name1-[5-(benzhydrylideneamino)-1,2-dimethylpyrrolo[2,3-b]pyridin-6-yl]ethanone
SMILESCC(=O)c1nc2c(cc1N=C(c1ccccc1)c1ccccc1)cc(C)n2C
InChIInChI=1S/C24H21N3O/c1-16-14-20-15-21(22(17(2)28)26-24(20)27(16)3)25-23(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-15H,1-3H3
InChIKeyOKWDPNGPRUSGAD-UHFFFAOYSA-N
XLogP5.25
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.45
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(benzhydrylideneamino)-1,2-dimethylpyrrolo[2,3-b]pyridin-6-yl]ethanone?
The IUPAC name of 1-[5-(benzhydrylideneamino)-1,2-dimethylpyrrolo[2,3-b]pyridin-6-yl]ethanone (CID 171819875) is 1-[5-(benzhydrylideneamino)-1,2-dimethylpyrrolo[2,3-b]pyridin-6-yl]ethanone.
What is the SMILES notation for 1-[5-(benzhydrylideneamino)-1,2-dimethylpyrrolo[2,3-b]pyridin-6-yl]ethanone?
The canonical SMILES for 1-[5-(benzhydrylideneamino)-1,2-dimethylpyrrolo[2,3-b]pyridin-6-yl]ethanone is CC(=O)c1nc2c(cc1N=C(c1ccccc1)c1ccccc1)cc(C)n2C.
What is the InChIKey of 1-[5-(benzhydrylideneamino)-1,2-dimethylpyrrolo[2,3-b]pyridin-6-yl]ethanone?
The InChIKey is OKWDPNGPRUSGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O/c1-16-14-20-15-21(22(17(2)28)26-24(20)27(16)3)25-23(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-15H,1-3H3.
What are the key properties of 1-[5-(benzhydrylideneamino)-1,2-dimethylpyrrolo[2,3-b]pyridin-6-yl]ethanone?
1-[5-(benzhydrylideneamino)-1,2-dimethylpyrrolo[2,3-b]pyridin-6-yl]ethanone has a molecular weight of 367.45 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(benzhydrylideneamino)-1,2-dimethylpyrrolo[2,3-b]pyridin-6-yl]ethanone is sourced from PubChem (CID 171819875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).