1-(4-bromophenyl)-2-ethyl-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinoline

C20H20BrN — CID 162400381

IUPAC1-(4-bromophenyl)-2-ethyl-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinoline
SMILESCCC1CN2CCc3ccccc3C2=C1c1ccc(Br)cc1
InChIInChI=1S/C20H20BrN/c1-2-14-13-22-12-11-15-5-3-4-6-18(15)20(22)19(14)16-7-9-17(21)10-8-16/h3-10,14H,2,11-13H2,1H3
InChIKeyUPGPPSCTZSSPMI-UHFFFAOYSA-N
MW354.29 g/mol
LogP5.22
Rot. Bonds2

About 1-(4-bromophenyl)-2-ethyl-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinoline

1-(4-bromophenyl)-2-ethyl-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinoline (PubChem CID 162400381) has the molecular formula C20H20BrN and a molecular weight of 354.29 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-ethyl-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinoline.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-ethyl-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinoline
PubChem CID162400381
Molecular FormulaC20H20BrN
Molecular Weight354.29 g/mol
Exact Mass353.08
IUPAC Name1-(4-bromophenyl)-2-ethyl-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinoline
SMILESCCC1CN2CCc3ccccc3C2=C1c1ccc(Br)cc1
InChIInChI=1S/C20H20BrN/c1-2-14-13-22-12-11-15-5-3-4-6-18(15)20(22)19(14)16-7-9-17(21)10-8-16/h3-10,14H,2,11-13H2,1H3
InChIKeyUPGPPSCTZSSPMI-UHFFFAOYSA-N
XLogP5.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.29
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-3-(4'-bromophenyl)-1-indanamine
CID 182582
1-[(4-Bromophenyl)-phenylmethyl]-4-ethylpiperazine
CID 118119342
(6R,10bR)-6-(2-bromophenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide
CID 13903151
(1S,9S,16R)-4,13-dibromo-16,17-dimethyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
CID 122197496
(1S,9S,16S)-4,13-dibromo-20-azapentacyclo[7.6.5.02,7.010,15.016,20]icosa-2(7),3,5,10(15),11,13-hexaene
CID 122197507
4-Bromo-17-methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene
CID 15650258
(1S)-11-[(4-bromophenyl)methyl]-11-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene
CID 44142225
(1S,9S,16R)-4,13-dibromo-17-(cyclopropylmethyl)-16-methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
CID 122197495
Cambridge id 5259116
CID 791409
1-[1-(4-Bromophenyl)cyclohexyl]piperidine
CID 12673464
Cambridge id 5267370
CID 1377227
2-[(4-bromophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 22200134

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-ethyl-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinoline?
The IUPAC name of 1-(4-bromophenyl)-2-ethyl-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinoline (CID 162400381) is 1-(4-bromophenyl)-2-ethyl-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinoline.
What is the SMILES notation for 1-(4-bromophenyl)-2-ethyl-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinoline?
The canonical SMILES for 1-(4-bromophenyl)-2-ethyl-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinoline is CCC1CN2CCc3ccccc3C2=C1c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-ethyl-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinoline?
The InChIKey is UPGPPSCTZSSPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN/c1-2-14-13-22-12-11-15-5-3-4-6-18(15)20(22)19(14)16-7-9-17(21)10-8-16/h3-10,14H,2,11-13H2,1H3.
What are the key properties of 1-(4-bromophenyl)-2-ethyl-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinoline?
1-(4-bromophenyl)-2-ethyl-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinoline has a molecular weight of 354.29 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-ethyl-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinoline is sourced from PubChem (CID 162400381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).