5-bromo-1'-(1-cyclobutylethyl)spiro[3H-1-benzofuran-2,4'-piperidine];1'-(1-cyclobutylethyl)-5-(1H-indol-5-yl)spiro[3H-1-benzofuran-2,4'-piperidine]

C44H54BrN3O2 — CID 161115878

IUPAC5-bromo-1'-(1-cyclobutylethyl)spiro[3H-1-benzofuran-2,4'-piperidine];1'-(1-cyclobutylethyl)-5-(1H-indol-5-yl)spiro[3H-1-benzofuran-2,4'-piperidine]
SMILESCC(C1CCC1)N1CCC2(CC1)Cc1cc(-c3ccc4[nH]ccc4c3)ccc1O2.CC(C1CCC1)N1CCC2(CC1)Cc1cc(Br)ccc1O2
InChIInChI=1S/C26H30N2O.C18H24BrNO/c1-18(19-3-2-4-19)28-13-10-26(11-14-28)17-23-16-21(6-8-25(23)29-26)20-5-7-24-22(15-20)9-12-27-24;1-13(14-3-2-4-14)20-9-7-18(8-10-20)12-15-11-16(19)5-6-17(15)21-18/h5-9,12,15-16,18-19,27H,2-4,10-11,13-14,17H2,1H3;5-6,11,13-14H,2-4,7-10,12H2,1H3
InChIKeyUKHQGHYVIBBIOJ-UHFFFAOYSA-N
MW736.84 g/mol
LogP10.20
Rot. Bonds5

About 5-bromo-1'-(1-cyclobutylethyl)spiro[3H-1-benzofuran-2,4'-piperidine];1'-(1-cyclobutylethyl)-5-(1H-indol-5-yl)spiro[3H-1-benzofuran-2,4'-piperidine]

5-bromo-1'-(1-cyclobutylethyl)spiro[3H-1-benzofuran-2,4'-piperidine];1'-(1-cyclobutylethyl)-5-(1H-indol-5-yl)spiro[3H-1-benzofuran-2,4'-piperidine] (PubChem CID 161115878) has the molecular formula C44H54BrN3O2 and a molecular weight of 736.84 g/mol. Its IUPAC name is 5-bromo-1'-(1-cyclobutylethyl)spiro[3H-1-benzofuran-2,4'-piperidine];1'-(1-cyclobutylethyl)-5-(1H-indol-5-yl)spiro[3H-1-benzofuran-2,4'-piperidine].

Molecular Properties

Compound Name5-bromo-1'-(1-cyclobutylethyl)spiro[3H-1-benzofuran-2,4'-piperidine];1'-(1-cyclobutylethyl)-5-(1H-indol-5-yl)spiro[3H-1-benzofuran-2,4'-piperidine]
PubChem CID161115878
Molecular FormulaC44H54BrN3O2
Molecular Weight736.84 g/mol
Exact Mass735.34
IUPAC Name5-bromo-1'-(1-cyclobutylethyl)spiro[3H-1-benzofuran-2,4'-piperidine];1'-(1-cyclobutylethyl)-5-(1H-indol-5-yl)spiro[3H-1-benzofuran-2,4'-piperidine]
SMILESCC(C1CCC1)N1CCC2(CC1)Cc1cc(-c3ccc4[nH]ccc4c3)ccc1O2.CC(C1CCC1)N1CCC2(CC1)Cc1cc(Br)ccc1O2
InChIInChI=1S/C26H30N2O.C18H24BrNO/c1-18(19-3-2-4-19)28-13-10-26(11-14-28)17-23-16-21(6-8-25(23)29-26)20-5-7-24-22(15-20)9-12-27-24;1-13(14-3-2-4-14)20-9-7-18(8-10-20)12-15-11-16(19)5-6-17(15)21-18/h5-9,12,15-16,18-19,27H,2-4,10-11,13-14,17H2,1H3;5-6,11,13-14H,2-4,7-10,12H2,1H3
InChIKeyUKHQGHYVIBBIOJ-UHFFFAOYSA-N
XLogP10.20
TPSA40.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.84
LogP ≤ 510.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-bromo-1'-(1-cyclobutylethyl)spiro[3H-1-benzofuran-2,4'-piperidine];1'-(1-cyclobutylethyl)-5-(1H-indol-5-yl)spiro[3H-1-benzofuran-2,4'-piperidine] with MolForge

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Related Compounds

1'-(1-cyclobutylethyl)spiro[3H-1-benzofuran-2,4'-piperidine]
CID 66821989
5-spiro[3H-1-benzofuran-2,2'-adamantane]-5-yl-1H-indole
CID 91237329
5-bromo-1'-cyclobutylspiro[3H-1-benzofuran-2,4'-piperidine];1'-cyclobutyl-5-(4-methylpiperazin-1-yl)spiro[3H-1-benzofuran-2,4'-piperidine];1-methylpiperazine
CID 160619246
(8R,9aR)-5'-bromospiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran];(8S,9aS)-5'-methylspiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran];methane
CID 158378765
6-bromo-4'-propan-2-ylspiro[3H-chromene-2,1'-cycloheptane]-4-one
CID 114674282
1'-[2-(1H-indol-5-yl)-3H-benzimidazole-5-carbonyl]-8,8-dimethylspiro[6,7-dihydro-3H-pyrano[3,2-g]chromene-2,4'-piperidine]-4-one
CID 164517147
1-(1'-cyclobutylspiro[3H-1-benzofuran-2,4'-piperidine]-5-yl)-N,N-dimethylmethanamine
CID 66821868
5-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-4-methyl-1H-pyridin-2-one
CID 58198913
3-bromo-7-(1H-indol-5-yl)-10-(2-morpholin-4-ylethyl)phenoxazine
CID 171073514
(4R)-6-bromo-1'-propan-2-ylspiro[3,4-dihydrochromene-2,3'-pyrrolidine]-4-amine
CID 104947474
(4S)-7-bromo-1'-propan-2-ylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 104949647
6-bromo-2-(1H-indol-5-yl)-3,4-dihydro-1H-naphthalen-2-ol
CID 81436882

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1'-(1-cyclobutylethyl)spiro[3H-1-benzofuran-2,4'-piperidine];1'-(1-cyclobutylethyl)-5-(1H-indol-5-yl)spiro[3H-1-benzofuran-2,4'-piperidine]?
The IUPAC name of 5-bromo-1'-(1-cyclobutylethyl)spiro[3H-1-benzofuran-2,4'-piperidine];1'-(1-cyclobutylethyl)-5-(1H-indol-5-yl)spiro[3H-1-benzofuran-2,4'-piperidine] (CID 161115878) is 5-bromo-1'-(1-cyclobutylethyl)spiro[3H-1-benzofuran-2,4'-piperidine];1'-(1-cyclobutylethyl)-5-(1H-indol-5-yl)spiro[3H-1-benzofuran-2,4'-piperidine].
What is the SMILES notation for 5-bromo-1'-(1-cyclobutylethyl)spiro[3H-1-benzofuran-2,4'-piperidine];1'-(1-cyclobutylethyl)-5-(1H-indol-5-yl)spiro[3H-1-benzofuran-2,4'-piperidine]?
The canonical SMILES for 5-bromo-1'-(1-cyclobutylethyl)spiro[3H-1-benzofuran-2,4'-piperidine];1'-(1-cyclobutylethyl)-5-(1H-indol-5-yl)spiro[3H-1-benzofuran-2,4'-piperidine] is CC(C1CCC1)N1CCC2(CC1)Cc1cc(-c3ccc4[nH]ccc4c3)ccc1O2.CC(C1CCC1)N1CCC2(CC1)Cc1cc(Br)ccc1O2.
What is the InChIKey of 5-bromo-1'-(1-cyclobutylethyl)spiro[3H-1-benzofuran-2,4'-piperidine];1'-(1-cyclobutylethyl)-5-(1H-indol-5-yl)spiro[3H-1-benzofuran-2,4'-piperidine]?
The InChIKey is UKHQGHYVIBBIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O.C18H24BrNO/c1-18(19-3-2-4-19)28-13-10-26(11-14-28)17-23-16-21(6-8-25(23)29-26)20-5-7-24-22(15-20)9-12-27-24;1-13(14-3-2-4-14)20-9-7-18(8-10-20)12-15-11-16(19)5-6-17(15)21-18/h5-9,12,15-16,18-19,27H,2-4,10-11,13-14,17H2,1H3;5-6,11,13-14H,2-4,7-10,12H2,1H3.
What are the key properties of 5-bromo-1'-(1-cyclobutylethyl)spiro[3H-1-benzofuran-2,4'-piperidine];1'-(1-cyclobutylethyl)-5-(1H-indol-5-yl)spiro[3H-1-benzofuran-2,4'-piperidine]?
5-bromo-1'-(1-cyclobutylethyl)spiro[3H-1-benzofuran-2,4'-piperidine];1'-(1-cyclobutylethyl)-5-(1H-indol-5-yl)spiro[3H-1-benzofuran-2,4'-piperidine] has a molecular weight of 736.84 g/mol, XLogP of 10.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1'-(1-cyclobutylethyl)spiro[3H-1-benzofuran-2,4'-piperidine];1'-(1-cyclobutylethyl)-5-(1H-indol-5-yl)spiro[3H-1-benzofuran-2,4'-piperidine] is sourced from PubChem (CID 161115878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).