2-(1,3-dioxoisoindol-2-yl)-4-(5-methoxy-1-methylindol-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile

C23H15N5O4 — CID 138455449

IUPAC2-(1,3-dioxoisoindol-2-yl)-4-(5-methoxy-1-methylindol-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc2c(c1)c(-c1nc(N3C(=O)c4ccccc4C3=O)[nH]c(=O)c1C#N)cn2C
InChIInChI=1S/C23H15N5O4/c1-27-11-17(15-9-12(32-2)7-8-18(15)27)19-16(10-24)20(29)26-23(25-19)28-21(30)13-5-3-4-6-14(13)22(28)31/h3-9,11H,1-2H3,(H,25,26,29)
InChIKeyUBUBVALPRSHRPL-UHFFFAOYSA-N
MW425.40 g/mol
LogP2.61
Rot. Bonds3

About 2-(1,3-dioxoisoindol-2-yl)-4-(5-methoxy-1-methylindol-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile

2-(1,3-dioxoisoindol-2-yl)-4-(5-methoxy-1-methylindol-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 138455449) has the molecular formula C23H15N5O4 and a molecular weight of 425.40 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-4-(5-methoxy-1-methylindol-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-4-(5-methoxy-1-methylindol-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID138455449
Molecular FormulaC23H15N5O4
Molecular Weight425.40 g/mol
Exact Mass425.11
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-4-(5-methoxy-1-methylindol-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc2c(c1)c(-c1nc(N3C(=O)c4ccccc4C3=O)[nH]c(=O)c1C#N)cn2C
InChIInChI=1S/C23H15N5O4/c1-27-11-17(15-9-12(32-2)7-8-18(15)27)19-16(10-24)20(29)26-23(25-19)28-21(30)13-5-3-4-6-14(13)22(28)31/h3-9,11H,1-2H3,(H,25,26,29)
InChIKeyUBUBVALPRSHRPL-UHFFFAOYSA-N
XLogP2.61
TPSA121.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-4-(5-methoxy-1-methylindol-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-4-(5-methoxy-1-methylindol-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 138455449) is 2-(1,3-dioxoisoindol-2-yl)-4-(5-methoxy-1-methylindol-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-4-(5-methoxy-1-methylindol-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-4-(5-methoxy-1-methylindol-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile is COc1ccc2c(c1)c(-c1nc(N3C(=O)c4ccccc4C3=O)[nH]c(=O)c1C#N)cn2C.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-4-(5-methoxy-1-methylindol-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is UBUBVALPRSHRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N5O4/c1-27-11-17(15-9-12(32-2)7-8-18(15)27)19-16(10-24)20(29)26-23(25-19)28-21(30)13-5-3-4-6-14(13)22(28)31/h3-9,11H,1-2H3,(H,25,26,29).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-4-(5-methoxy-1-methylindol-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-(1,3-dioxoisoindol-2-yl)-4-(5-methoxy-1-methylindol-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 425.40 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-4-(5-methoxy-1-methylindol-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 138455449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).