1'-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one

C24H30N3O4+ — CID 7304634

IUPAC1'-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one
SMILESCOc1ccc(N2CC[NH+](CN3C(=O)C4(OCCCCO4)c4ccccc43)CC2)cc1
InChIInChI=1S/C24H29N3O4/c1-29-20-10-8-19(9-11-20)26-14-12-25(13-15-26)18-27-22-7-3-2-6-21(22)24(23(27)28)30-16-4-5-17-31-24/h2-3,6-11H,4-5,12-18H2,1H3/p+1
InChIKeyIHDWOLVTCPSUKV-UHFFFAOYSA-O
MW424.52 g/mol
LogP1.38
Rot. Bonds4

About 1'-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one

1'-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one (PubChem CID 7304634) has the molecular formula C24H30N3O4+ and a molecular weight of 424.52 g/mol. Its IUPAC name is 1'-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one
PubChem CID7304634
Molecular FormulaC24H30N3O4+
Molecular Weight424.52 g/mol
Exact Mass424.22
IUPAC Name1'-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one
SMILESCOc1ccc(N2CC[NH+](CN3C(=O)C4(OCCCCO4)c4ccccc43)CC2)cc1
InChIInChI=1S/C24H29N3O4/c1-29-20-10-8-19(9-11-20)26-14-12-25(13-15-26)18-27-22-7-3-2-6-21(22)24(23(27)28)30-16-4-5-17-31-24/h2-3,6-11H,4-5,12-18H2,1H3/p+1
InChIKeyIHDWOLVTCPSUKV-UHFFFAOYSA-O
XLogP1.38
TPSA55.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(3aR,7aR)-2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 8015413
(5R)-3-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 2455632
(2S,4R)-1'-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-methylspiro[1,3-dioxane-2,3'-indole]-2'-one
CID 7085352
1'-[2-(2-methoxyphenoxy)ethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 3161643
1'-[3-(4-tert-butylphenoxy)propyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 18884280
5'-chloro-1'-[(4-methoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 3161648
1'-[(4-phenylmethoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 9191054
1'-[[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 92695816
1'-[[4-(3-methylbutoxy)phenyl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 18884260
(3R)-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-1-(morpholin-4-ium-4-ylmethyl)indol-2-one
CID 7288185
1'-benzylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 7036178
1'-[(4-benzhydrylpiperazin-1-yl)methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one
CID 2001450

Frequently Asked Questions

What is the IUPAC name of 1'-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one?
The IUPAC name of 1'-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one (CID 7304634) is 1'-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one?
The canonical SMILES for 1'-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one is COc1ccc(N2CC[NH+](CN3C(=O)C4(OCCCCO4)c4ccccc43)CC2)cc1.
What is the InChIKey of 1'-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one?
The InChIKey is IHDWOLVTCPSUKV-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H29N3O4/c1-29-20-10-8-19(9-11-20)26-14-12-25(13-15-26)18-27-22-7-3-2-6-21(22)24(23(27)28)30-16-4-5-17-31-24/h2-3,6-11H,4-5,12-18H2,1H3/p+1.
What are the key properties of 1'-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one?
1'-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one has a molecular weight of 424.52 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one is sourced from PubChem (CID 7304634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).