4-(2,3-dichlorophenyl)-1-[[furan-2-ylmethyl(methyl)amino]methyl]pyrrole-3-carbonitrile

C18H15Cl2N3O — CID 14326281

IUPAC4-(2,3-dichlorophenyl)-1-[[furan-2-ylmethyl(methyl)amino]methyl]pyrrole-3-carbonitrile
SMILESCN(Cc1ccco1)Cn1cc(C#N)c(-c2cccc(Cl)c2Cl)c1
InChIInChI=1S/C18H15Cl2N3O/c1-22(10-14-4-3-7-24-14)12-23-9-13(8-21)16(11-23)15-5-2-6-17(19)18(15)20/h2-7,9,11H,10,12H2,1H3
InChIKeyXMICWCMXGXHQFV-UHFFFAOYSA-N
MW360.24 g/mol
LogP5.02
Rot. Bonds5

About 4-(2,3-dichlorophenyl)-1-[[furan-2-ylmethyl(methyl)amino]methyl]pyrrole-3-carbonitrile

4-(2,3-dichlorophenyl)-1-[[furan-2-ylmethyl(methyl)amino]methyl]pyrrole-3-carbonitrile (PubChem CID 14326281) has the molecular formula C18H15Cl2N3O and a molecular weight of 360.24 g/mol. Its IUPAC name is 4-(2,3-dichlorophenyl)-1-[[furan-2-ylmethyl(methyl)amino]methyl]pyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-(2,3-dichlorophenyl)-1-[[furan-2-ylmethyl(methyl)amino]methyl]pyrrole-3-carbonitrile
PubChem CID14326281
Molecular FormulaC18H15Cl2N3O
Molecular Weight360.24 g/mol
Exact Mass359.06
IUPAC Name4-(2,3-dichlorophenyl)-1-[[furan-2-ylmethyl(methyl)amino]methyl]pyrrole-3-carbonitrile
SMILESCN(Cc1ccco1)Cn1cc(C#N)c(-c2cccc(Cl)c2Cl)c1
InChIInChI=1S/C18H15Cl2N3O/c1-22(10-14-4-3-7-24-14)12-23-9-13(8-21)16(11-23)15-5-2-6-17(19)18(15)20/h2-7,9,11H,10,12H2,1H3
InChIKeyXMICWCMXGXHQFV-UHFFFAOYSA-N
XLogP5.02
TPSA45.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.24
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dichlorophenyl)-1-[[furan-2-ylmethyl(methyl)amino]methyl]pyrrole-3-carbonitrile?
The IUPAC name of 4-(2,3-dichlorophenyl)-1-[[furan-2-ylmethyl(methyl)amino]methyl]pyrrole-3-carbonitrile (CID 14326281) is 4-(2,3-dichlorophenyl)-1-[[furan-2-ylmethyl(methyl)amino]methyl]pyrrole-3-carbonitrile.
What is the SMILES notation for 4-(2,3-dichlorophenyl)-1-[[furan-2-ylmethyl(methyl)amino]methyl]pyrrole-3-carbonitrile?
The canonical SMILES for 4-(2,3-dichlorophenyl)-1-[[furan-2-ylmethyl(methyl)amino]methyl]pyrrole-3-carbonitrile is CN(Cc1ccco1)Cn1cc(C#N)c(-c2cccc(Cl)c2Cl)c1.
What is the InChIKey of 4-(2,3-dichlorophenyl)-1-[[furan-2-ylmethyl(methyl)amino]methyl]pyrrole-3-carbonitrile?
The InChIKey is XMICWCMXGXHQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N3O/c1-22(10-14-4-3-7-24-14)12-23-9-13(8-21)16(11-23)15-5-2-6-17(19)18(15)20/h2-7,9,11H,10,12H2,1H3.
What are the key properties of 4-(2,3-dichlorophenyl)-1-[[furan-2-ylmethyl(methyl)amino]methyl]pyrrole-3-carbonitrile?
4-(2,3-dichlorophenyl)-1-[[furan-2-ylmethyl(methyl)amino]methyl]pyrrole-3-carbonitrile has a molecular weight of 360.24 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dichlorophenyl)-1-[[furan-2-ylmethyl(methyl)amino]methyl]pyrrole-3-carbonitrile is sourced from PubChem (CID 14326281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).