2-(4-bromophenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline

C18H14BrN — CID 778929

IUPAC2-(4-bromophenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline
SMILESBrc1ccc(-c2cc3n(c2)CCc2ccccc2-3)cc1
InChIInChI=1S/C18H14BrN/c19-16-7-5-13(6-8-16)15-11-18-17-4-2-1-3-14(17)9-10-20(18)12-15/h1-8,11-12H,9-10H2
InChIKeyJPYRDHCTVORWRW-UHFFFAOYSA-N
MW324.22 g/mol
LogP5.14
Rot. Bonds1

About 2-(4-bromophenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline

2-(4-bromophenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline (PubChem CID 778929) has the molecular formula C18H14BrN and a molecular weight of 324.22 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline.

Molecular Properties

Compound Name2-(4-bromophenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline
PubChem CID778929
Molecular FormulaC18H14BrN
Molecular Weight324.22 g/mol
Exact Mass323.03
IUPAC Name2-(4-bromophenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline
SMILESBrc1ccc(-c2cc3n(c2)CCc2ccccc2-3)cc1
InChIInChI=1S/C18H14BrN/c19-16-7-5-13(6-8-16)15-11-18-17-4-2-1-3-14(17)9-10-20(18)12-15/h1-8,11-12H,9-10H2
InChIKeyJPYRDHCTVORWRW-UHFFFAOYSA-N
XLogP5.14
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.22
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline?
The IUPAC name of 2-(4-bromophenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline (CID 778929) is 2-(4-bromophenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline.
What is the SMILES notation for 2-(4-bromophenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline?
The canonical SMILES for 2-(4-bromophenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline is Brc1ccc(-c2cc3n(c2)CCc2ccccc2-3)cc1.
What is the InChIKey of 2-(4-bromophenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline?
The InChIKey is JPYRDHCTVORWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN/c19-16-7-5-13(6-8-16)15-11-18-17-4-2-1-3-14(17)9-10-20(18)12-15/h1-8,11-12H,9-10H2.
What are the key properties of 2-(4-bromophenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline?
2-(4-bromophenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline has a molecular weight of 324.22 g/mol, XLogP of 5.14, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline is sourced from PubChem (CID 778929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).