2-methoxy-4-[5-(2-methoxy-3-pyridinyl)-3,3-dimethyl-2-oxoindol-1-yl]benzonitrile

C24H21N3O3 — CID 57404505

IUPAC2-methoxy-4-[5-(2-methoxy-3-pyridinyl)-3,3-dimethyl-2-oxoindol-1-yl]benzonitrile
SMILESCOc1cc(N2C(=O)C(C)(C)c3cc(-c4cccnc4OC)ccc32)ccc1C#N
InChIInChI=1S/C24H21N3O3/c1-24(2)19-12-15(18-6-5-11-26-22(18)30-4)8-10-20(19)27(23(24)28)17-9-7-16(14-25)21(13-17)29-3/h5-13H,1-4H3
InChIKeyKMMZZAJLMZXCQW-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.59
Rot. Bonds4

About 2-methoxy-4-[5-(2-methoxy-3-pyridinyl)-3,3-dimethyl-2-oxoindol-1-yl]benzonitrile

2-methoxy-4-[5-(2-methoxy-3-pyridinyl)-3,3-dimethyl-2-oxoindol-1-yl]benzonitrile (PubChem CID 57404505) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-methoxy-4-[5-(2-methoxy-3-pyridinyl)-3,3-dimethyl-2-oxoindol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-4-[5-(2-methoxy-3-pyridinyl)-3,3-dimethyl-2-oxoindol-1-yl]benzonitrile
PubChem CID57404505
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Name2-methoxy-4-[5-(2-methoxy-3-pyridinyl)-3,3-dimethyl-2-oxoindol-1-yl]benzonitrile
SMILESCOc1cc(N2C(=O)C(C)(C)c3cc(-c4cccnc4OC)ccc32)ccc1C#N
InChIInChI=1S/C24H21N3O3/c1-24(2)19-12-15(18-6-5-11-26-22(18)30-4)8-10-20(19)27(23(24)28)17-9-7-16(14-25)21(13-17)29-3/h5-13H,1-4H3
InChIKeyKMMZZAJLMZXCQW-UHFFFAOYSA-N
XLogP4.59
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[5-(2-methoxy-3-pyridinyl)-3,3-dimethyl-2-oxoindol-1-yl]benzonitrile?
The IUPAC name of 2-methoxy-4-[5-(2-methoxy-3-pyridinyl)-3,3-dimethyl-2-oxoindol-1-yl]benzonitrile (CID 57404505) is 2-methoxy-4-[5-(2-methoxy-3-pyridinyl)-3,3-dimethyl-2-oxoindol-1-yl]benzonitrile.
What is the SMILES notation for 2-methoxy-4-[5-(2-methoxy-3-pyridinyl)-3,3-dimethyl-2-oxoindol-1-yl]benzonitrile?
The canonical SMILES for 2-methoxy-4-[5-(2-methoxy-3-pyridinyl)-3,3-dimethyl-2-oxoindol-1-yl]benzonitrile is COc1cc(N2C(=O)C(C)(C)c3cc(-c4cccnc4OC)ccc32)ccc1C#N.
What is the InChIKey of 2-methoxy-4-[5-(2-methoxy-3-pyridinyl)-3,3-dimethyl-2-oxoindol-1-yl]benzonitrile?
The InChIKey is KMMZZAJLMZXCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3/c1-24(2)19-12-15(18-6-5-11-26-22(18)30-4)8-10-20(19)27(23(24)28)17-9-7-16(14-25)21(13-17)29-3/h5-13H,1-4H3.
What are the key properties of 2-methoxy-4-[5-(2-methoxy-3-pyridinyl)-3,3-dimethyl-2-oxoindol-1-yl]benzonitrile?
2-methoxy-4-[5-(2-methoxy-3-pyridinyl)-3,3-dimethyl-2-oxoindol-1-yl]benzonitrile has a molecular weight of 399.45 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[5-(2-methoxy-3-pyridinyl)-3,3-dimethyl-2-oxoindol-1-yl]benzonitrile is sourced from PubChem (CID 57404505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).