2-[4-(dimethylamino)phenyl]-1,3,4,6,6-pentamethyl-5H-cyclopenta[c]pyrrole-4-carbonitrile

C21H27N3 — CID 21454045

IUPAC2-[4-(dimethylamino)phenyl]-1,3,4,6,6-pentamethyl-5H-cyclopenta[c]pyrrole-4-carbonitrile
SMILESCc1c2c(c(C)n1-c1ccc(N(C)C)cc1)C(C)(C#N)CC2(C)C
InChIInChI=1S/C21H27N3/c1-14-18-19(21(5,13-22)12-20(18,3)4)15(2)24(14)17-10-8-16(9-11-17)23(6)7/h8-11H,12H2,1-7H3
InChIKeyQNXUDWLKYFBLKV-UHFFFAOYSA-N
MW321.47 g/mol
LogP4.62
Rot. Bonds2

About 2-[4-(dimethylamino)phenyl]-1,3,4,6,6-pentamethyl-5H-cyclopenta[c]pyrrole-4-carbonitrile

2-[4-(dimethylamino)phenyl]-1,3,4,6,6-pentamethyl-5H-cyclopenta[c]pyrrole-4-carbonitrile (PubChem CID 21454045) has the molecular formula C21H27N3 and a molecular weight of 321.47 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-1,3,4,6,6-pentamethyl-5H-cyclopenta[c]pyrrole-4-carbonitrile.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-1,3,4,6,6-pentamethyl-5H-cyclopenta[c]pyrrole-4-carbonitrile
PubChem CID21454045
Molecular FormulaC21H27N3
Molecular Weight321.47 g/mol
Exact Mass321.22
IUPAC Name2-[4-(dimethylamino)phenyl]-1,3,4,6,6-pentamethyl-5H-cyclopenta[c]pyrrole-4-carbonitrile
SMILESCc1c2c(c(C)n1-c1ccc(N(C)C)cc1)C(C)(C#N)CC2(C)C
InChIInChI=1S/C21H27N3/c1-14-18-19(21(5,13-22)12-20(18,3)4)15(2)24(14)17-10-8-16(9-11-17)23(6)7/h8-11H,12H2,1-7H3
InChIKeyQNXUDWLKYFBLKV-UHFFFAOYSA-N
XLogP4.62
TPSA31.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-1,3,4,6,6-pentamethyl-5H-cyclopenta[c]pyrrole-4-carbonitrile?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-1,3,4,6,6-pentamethyl-5H-cyclopenta[c]pyrrole-4-carbonitrile (CID 21454045) is 2-[4-(dimethylamino)phenyl]-1,3,4,6,6-pentamethyl-5H-cyclopenta[c]pyrrole-4-carbonitrile.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-1,3,4,6,6-pentamethyl-5H-cyclopenta[c]pyrrole-4-carbonitrile?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-1,3,4,6,6-pentamethyl-5H-cyclopenta[c]pyrrole-4-carbonitrile is Cc1c2c(c(C)n1-c1ccc(N(C)C)cc1)C(C)(C#N)CC2(C)C.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-1,3,4,6,6-pentamethyl-5H-cyclopenta[c]pyrrole-4-carbonitrile?
The InChIKey is QNXUDWLKYFBLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3/c1-14-18-19(21(5,13-22)12-20(18,3)4)15(2)24(14)17-10-8-16(9-11-17)23(6)7/h8-11H,12H2,1-7H3.
What are the key properties of 2-[4-(dimethylamino)phenyl]-1,3,4,6,6-pentamethyl-5H-cyclopenta[c]pyrrole-4-carbonitrile?
2-[4-(dimethylamino)phenyl]-1,3,4,6,6-pentamethyl-5H-cyclopenta[c]pyrrole-4-carbonitrile has a molecular weight of 321.47 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-1,3,4,6,6-pentamethyl-5H-cyclopenta[c]pyrrole-4-carbonitrile is sourced from PubChem (CID 21454045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).