1-ethyl-7-methoxy-2-[2-(2-methylphenyl)ethynyl]-5H-cyclohepta[b]pyrrole-3-carbonitrile

C22H20N2O — CID 143184463

IUPAC1-ethyl-7-methoxy-2-[2-(2-methylphenyl)ethynyl]-5H-cyclohepta[b]pyrrole-3-carbonitrile
SMILESCCn1c(C#Cc2ccccc2C)c(C#N)c2c1=CC(OC)=CCC=2
InChIInChI=1S/C22H20N2O/c1-4-24-21(13-12-17-9-6-5-8-16(17)2)20(15-23)19-11-7-10-18(25-3)14-22(19)24/h5-6,8-11,14H,4,7H2,1-3H3
InChIKeyXMAPAIHOIIHANH-UHFFFAOYSA-N
MW328.42 g/mol
LogP2.58
Rot. Bonds2

About 1-ethyl-7-methoxy-2-[2-(2-methylphenyl)ethynyl]-5H-cyclohepta[b]pyrrole-3-carbonitrile

1-ethyl-7-methoxy-2-[2-(2-methylphenyl)ethynyl]-5H-cyclohepta[b]pyrrole-3-carbonitrile (PubChem CID 143184463) has the molecular formula C22H20N2O and a molecular weight of 328.42 g/mol. Its IUPAC name is 1-ethyl-7-methoxy-2-[2-(2-methylphenyl)ethynyl]-5H-cyclohepta[b]pyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-ethyl-7-methoxy-2-[2-(2-methylphenyl)ethynyl]-5H-cyclohepta[b]pyrrole-3-carbonitrile
PubChem CID143184463
Molecular FormulaC22H20N2O
Molecular Weight328.42 g/mol
Exact Mass328.16
IUPAC Name1-ethyl-7-methoxy-2-[2-(2-methylphenyl)ethynyl]-5H-cyclohepta[b]pyrrole-3-carbonitrile
SMILESCCn1c(C#Cc2ccccc2C)c(C#N)c2c1=CC(OC)=CCC=2
InChIInChI=1S/C22H20N2O/c1-4-24-21(13-12-17-9-6-5-8-16(17)2)20(15-23)19-11-7-10-18(25-3)14-22(19)24/h5-6,8-11,14H,4,7H2,1-3H3
InChIKeyXMAPAIHOIIHANH-UHFFFAOYSA-N
XLogP2.58
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-7-methoxy-2-[2-(2-methylphenyl)ethynyl]-5H-cyclohepta[b]pyrrole-3-carbonitrile?
The IUPAC name of 1-ethyl-7-methoxy-2-[2-(2-methylphenyl)ethynyl]-5H-cyclohepta[b]pyrrole-3-carbonitrile (CID 143184463) is 1-ethyl-7-methoxy-2-[2-(2-methylphenyl)ethynyl]-5H-cyclohepta[b]pyrrole-3-carbonitrile.
What is the SMILES notation for 1-ethyl-7-methoxy-2-[2-(2-methylphenyl)ethynyl]-5H-cyclohepta[b]pyrrole-3-carbonitrile?
The canonical SMILES for 1-ethyl-7-methoxy-2-[2-(2-methylphenyl)ethynyl]-5H-cyclohepta[b]pyrrole-3-carbonitrile is CCn1c(C#Cc2ccccc2C)c(C#N)c2c1=CC(OC)=CCC=2.
What is the InChIKey of 1-ethyl-7-methoxy-2-[2-(2-methylphenyl)ethynyl]-5H-cyclohepta[b]pyrrole-3-carbonitrile?
The InChIKey is XMAPAIHOIIHANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O/c1-4-24-21(13-12-17-9-6-5-8-16(17)2)20(15-23)19-11-7-10-18(25-3)14-22(19)24/h5-6,8-11,14H,4,7H2,1-3H3.
What are the key properties of 1-ethyl-7-methoxy-2-[2-(2-methylphenyl)ethynyl]-5H-cyclohepta[b]pyrrole-3-carbonitrile?
1-ethyl-7-methoxy-2-[2-(2-methylphenyl)ethynyl]-5H-cyclohepta[b]pyrrole-3-carbonitrile has a molecular weight of 328.42 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7-methoxy-2-[2-(2-methylphenyl)ethynyl]-5H-cyclohepta[b]pyrrole-3-carbonitrile is sourced from PubChem (CID 143184463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).