4-(3-methoxyphenyl)-2-oxo-7H-pyrano[2,3-e]indole-3-carbonitrile

C19H12N2O3 — CID 22229239

IUPAC4-(3-methoxyphenyl)-2-oxo-7H-pyrano[2,3-e]indole-3-carbonitrile
SMILESCOc1cccc(-c2c(C#N)c(=O)oc3c2ccc2[nH]ccc23)c1
InChIInChI=1S/C19H12N2O3/c1-23-12-4-2-3-11(9-12)17-14-5-6-16-13(7-8-21-16)18(14)24-19(22)15(17)10-20/h2-9,21H,1H3
InChIKeyQSMXCJDNBKYNEF-UHFFFAOYSA-N
MW316.32 g/mol
LogP3.82
Rot. Bonds2

About 4-(3-methoxyphenyl)-2-oxo-7H-pyrano[2,3-e]indole-3-carbonitrile

4-(3-methoxyphenyl)-2-oxo-7H-pyrano[2,3-e]indole-3-carbonitrile (PubChem CID 22229239) has the molecular formula C19H12N2O3 and a molecular weight of 316.32 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-2-oxo-7H-pyrano[2,3-e]indole-3-carbonitrile.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-2-oxo-7H-pyrano[2,3-e]indole-3-carbonitrile
PubChem CID22229239
Molecular FormulaC19H12N2O3
Molecular Weight316.32 g/mol
Exact Mass316.08
IUPAC Name4-(3-methoxyphenyl)-2-oxo-7H-pyrano[2,3-e]indole-3-carbonitrile
SMILESCOc1cccc(-c2c(C#N)c(=O)oc3c2ccc2[nH]ccc23)c1
InChIInChI=1S/C19H12N2O3/c1-23-12-4-2-3-11(9-12)17-14-5-6-16-13(7-8-21-16)18(14)24-19(22)15(17)10-20/h2-9,21H,1H3
InChIKeyQSMXCJDNBKYNEF-UHFFFAOYSA-N
XLogP3.82
TPSA79.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-2-oxo-7H-pyrano[2,3-e]indole-3-carbonitrile?
The IUPAC name of 4-(3-methoxyphenyl)-2-oxo-7H-pyrano[2,3-e]indole-3-carbonitrile (CID 22229239) is 4-(3-methoxyphenyl)-2-oxo-7H-pyrano[2,3-e]indole-3-carbonitrile.
What is the SMILES notation for 4-(3-methoxyphenyl)-2-oxo-7H-pyrano[2,3-e]indole-3-carbonitrile?
The canonical SMILES for 4-(3-methoxyphenyl)-2-oxo-7H-pyrano[2,3-e]indole-3-carbonitrile is COc1cccc(-c2c(C#N)c(=O)oc3c2ccc2[nH]ccc23)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-2-oxo-7H-pyrano[2,3-e]indole-3-carbonitrile?
The InChIKey is QSMXCJDNBKYNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O3/c1-23-12-4-2-3-11(9-12)17-14-5-6-16-13(7-8-21-16)18(14)24-19(22)15(17)10-20/h2-9,21H,1H3.
What are the key properties of 4-(3-methoxyphenyl)-2-oxo-7H-pyrano[2,3-e]indole-3-carbonitrile?
4-(3-methoxyphenyl)-2-oxo-7H-pyrano[2,3-e]indole-3-carbonitrile has a molecular weight of 316.32 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-2-oxo-7H-pyrano[2,3-e]indole-3-carbonitrile is sourced from PubChem (CID 22229239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).