5-(3-bromophenyl)-3-ethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole

C20H21BrN2 — CID 100954743

IUPAC5-(3-bromophenyl)-3-ethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
SMILESCCN1CCc2c([nH]c3ccccc23)C(c2cccc(Br)c2)C1
InChIInChI=1S/C20H21BrN2/c1-2-23-11-10-17-16-8-3-4-9-19(16)22-20(17)18(13-23)14-6-5-7-15(21)12-14/h3-9,12,18,22H,2,10-11,13H2,1H3
InChIKeyQTNBWNGJRVDHQB-UHFFFAOYSA-N
MW369.31 g/mol
LogP4.94
Rot. Bonds2

About 5-(3-bromophenyl)-3-ethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole

5-(3-bromophenyl)-3-ethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole (PubChem CID 100954743) has the molecular formula C20H21BrN2 and a molecular weight of 369.31 g/mol. Its IUPAC name is 5-(3-bromophenyl)-3-ethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole.

Molecular Properties

Compound Name5-(3-bromophenyl)-3-ethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
PubChem CID100954743
Molecular FormulaC20H21BrN2
Molecular Weight369.31 g/mol
Exact Mass368.09
IUPAC Name5-(3-bromophenyl)-3-ethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
SMILESCCN1CCc2c([nH]c3ccccc23)C(c2cccc(Br)c2)C1
InChIInChI=1S/C20H21BrN2/c1-2-23-11-10-17-16-8-3-4-9-19(16)22-20(17)18(13-23)14-6-5-7-15(21)12-14/h3-9,12,18,22H,2,10-11,13H2,1H3
InChIKeyQTNBWNGJRVDHQB-UHFFFAOYSA-N
XLogP4.94
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.31
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

methyl (5S,6S)-3-ethyl-6-phenyl-1,2,4,5,6,7-hexahydroazocino[5,4-b]indole-5-carboxylate
CID 93153160
2-methyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 12666884
1-(4-bromophenyl)-2-but-1-en-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 164561394
1-(3,5-dimethoxyphenyl)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 10427131
ethyl 2-(2,9-diethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)-7,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),11,13,15-tetraene-7-carboxylate
CID 19789774
1-phenyl-2,3,4,9-tetrahydro-1H-carbazole
CID 20568385
[(1S)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-bromophenyl)methanone
CID 1048536
1-[(1S)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730348
(2S,3R)-5-methyl-3-phenyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene
CID 10381147
1-(3-bromo-5-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5194964
2-tert-butyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 118880821
methyl (2R,12bR)-2-(3-chlorophenyl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate
CID 102097540

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-3-ethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole?
The IUPAC name of 5-(3-bromophenyl)-3-ethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole (CID 100954743) is 5-(3-bromophenyl)-3-ethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole.
What is the SMILES notation for 5-(3-bromophenyl)-3-ethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole?
The canonical SMILES for 5-(3-bromophenyl)-3-ethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole is CCN1CCc2c([nH]c3ccccc23)C(c2cccc(Br)c2)C1.
What is the InChIKey of 5-(3-bromophenyl)-3-ethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole?
The InChIKey is QTNBWNGJRVDHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2/c1-2-23-11-10-17-16-8-3-4-9-19(16)22-20(17)18(13-23)14-6-5-7-15(21)12-14/h3-9,12,18,22H,2,10-11,13H2,1H3.
What are the key properties of 5-(3-bromophenyl)-3-ethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole?
5-(3-bromophenyl)-3-ethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole has a molecular weight of 369.31 g/mol, XLogP of 4.94, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-3-ethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole is sourced from PubChem (CID 100954743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).