[(4Z)-6-bromo-4-butylidenespiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl]-(1H-indol-5-yl)methanone

C25H26BrN3O2 — CID 70927585

IUPAC[(4Z)-6-bromo-4-butylidenespiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl]-(1H-indol-5-yl)methanone
SMILESCCC/C=C1\NC2(CCN(C(=O)c3ccc4[nH]ccc4c3)CC2)Oc2ccc(Br)cc21
InChIInChI=1S/C25H26BrN3O2/c1-2-3-4-22-20-16-19(26)6-8-23(20)31-25(28-22)10-13-29(14-11-25)24(30)18-5-7-21-17(15-18)9-12-27-21/h4-9,12,15-16,27-28H,2-3,10-11,13-14H2,1H3/b22-4-
InChIKeyHXFXQHBTWAVFHK-OZDWGKQUSA-N
MW480.41 g/mol
LogP5.69
Rot. Bonds3

About [(4Z)-6-bromo-4-butylidenespiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl]-(1H-indol-5-yl)methanone

[(4Z)-6-bromo-4-butylidenespiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl]-(1H-indol-5-yl)methanone (PubChem CID 70927585) has the molecular formula C25H26BrN3O2 and a molecular weight of 480.41 g/mol. Its IUPAC name is [(4Z)-6-bromo-4-butylidenespiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl]-(1H-indol-5-yl)methanone.

Molecular Properties

Compound Name[(4Z)-6-bromo-4-butylidenespiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl]-(1H-indol-5-yl)methanone
PubChem CID70927585
Molecular FormulaC25H26BrN3O2
Molecular Weight480.41 g/mol
Exact Mass479.12
IUPAC Name[(4Z)-6-bromo-4-butylidenespiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl]-(1H-indol-5-yl)methanone
SMILESCCC/C=C1\NC2(CCN(C(=O)c3ccc4[nH]ccc4c3)CC2)Oc2ccc(Br)cc21
InChIInChI=1S/C25H26BrN3O2/c1-2-3-4-22-20-16-19(26)6-8-23(20)31-25(28-22)10-13-29(14-11-25)24(30)18-5-7-21-17(15-18)9-12-27-21/h4-9,12,15-16,27-28H,2-3,10-11,13-14H2,1H3/b22-4-
InChIKeyHXFXQHBTWAVFHK-OZDWGKQUSA-N
XLogP5.69
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.41
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2,7-dibromo-9H-fluoren-9-yl)piperazin-1-yl]-(1H-indol-5-yl)methanone
CID 506176
ethyl formate;1H-indol-5-yl(morpholin-4-yl)methanone
CID 174808821
[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1H-indol-5-yl)methanone
CID 11168844
[4-[(dimethylamino)methyl]piperidin-1-yl]-(1H-indol-5-yl)methanone
CID 63723758
1'-(1,3-benzothiazole-2-carbonyl)-6-bromospiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 59144562
6-bromo-1'-(4-ethoxy-8-ethylquinoline-2-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 59144467
(9-ethyl-2,9-diazaspiro[4.5]decan-2-yl)-(1H-indol-5-yl)methanone
CID 146098508
1H-indol-5-yl-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 63717494
1H-indol-5-yl(6-oxa-9-azaspiro[4.5]decan-9-yl)methanone
CID 91767064
[2-(1H-indole-5-carbonyl)-2,7-diazaspiro[4.4]nonan-7-yl]-phenylmethanone
CID 167847240
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(1H-indol-5-yl)methanone
CID 112627387
(4-ethylpiperazin-1-yl)-(1H-indol-5-yl)methanone;fluorobenzene
CID 174396061

Frequently Asked Questions

What is the IUPAC name of [(4Z)-6-bromo-4-butylidenespiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl]-(1H-indol-5-yl)methanone?
The IUPAC name of [(4Z)-6-bromo-4-butylidenespiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl]-(1H-indol-5-yl)methanone (CID 70927585) is [(4Z)-6-bromo-4-butylidenespiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl]-(1H-indol-5-yl)methanone.
What is the SMILES notation for [(4Z)-6-bromo-4-butylidenespiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl]-(1H-indol-5-yl)methanone?
The canonical SMILES for [(4Z)-6-bromo-4-butylidenespiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl]-(1H-indol-5-yl)methanone is CCC/C=C1\NC2(CCN(C(=O)c3ccc4[nH]ccc4c3)CC2)Oc2ccc(Br)cc21.
What is the InChIKey of [(4Z)-6-bromo-4-butylidenespiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl]-(1H-indol-5-yl)methanone?
The InChIKey is HXFXQHBTWAVFHK-OZDWGKQUSA-N. The full InChI is InChI=1S/C25H26BrN3O2/c1-2-3-4-22-20-16-19(26)6-8-23(20)31-25(28-22)10-13-29(14-11-25)24(30)18-5-7-21-17(15-18)9-12-27-21/h4-9,12,15-16,27-28H,2-3,10-11,13-14H2,1H3/b22-4-.
What are the key properties of [(4Z)-6-bromo-4-butylidenespiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl]-(1H-indol-5-yl)methanone?
[(4Z)-6-bromo-4-butylidenespiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl]-(1H-indol-5-yl)methanone has a molecular weight of 480.41 g/mol, XLogP of 5.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-6-bromo-4-butylidenespiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl]-(1H-indol-5-yl)methanone is sourced from PubChem (CID 70927585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).