1-[2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-propan-2-ylindole-2,3-dione;dihydrochloride

C25H33Cl2N3O3 — CID 23363923

IUPAC1-[2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-propan-2-ylindole-2,3-dione;dihydrochloride
SMILESCOc1ccccc1CN1CCN(CCN2C(=O)C(=O)c3cc(C(C)C)ccc32)CC1.Cl.Cl
InChIInChI=1S/C25H31N3O3.2ClH/c1-18(2)19-8-9-22-21(16-19)24(29)25(30)28(22)15-14-26-10-12-27(13-11-26)17-20-6-4-5-7-23(20)31-3;;/h4-9,16,18H,10-15,17H2,1-3H3;2*1H
InChIKeyVEDASJBHOZSAPD-UHFFFAOYSA-N
MW494.46 g/mol
LogP4.01
Rot. Bonds7

About 1-[2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-propan-2-ylindole-2,3-dione;dihydrochloride

1-[2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-propan-2-ylindole-2,3-dione;dihydrochloride (PubChem CID 23363923) has the molecular formula C25H33Cl2N3O3 and a molecular weight of 494.46 g/mol. Its IUPAC name is 1-[2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-propan-2-ylindole-2,3-dione;dihydrochloride.

Molecular Properties

Compound Name1-[2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-propan-2-ylindole-2,3-dione;dihydrochloride
PubChem CID23363923
Molecular FormulaC25H33Cl2N3O3
Molecular Weight494.46 g/mol
Exact Mass493.19
IUPAC Name1-[2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-propan-2-ylindole-2,3-dione;dihydrochloride
SMILESCOc1ccccc1CN1CCN(CCN2C(=O)C(=O)c3cc(C(C)C)ccc32)CC1.Cl.Cl
InChIInChI=1S/C25H31N3O3.2ClH/c1-18(2)19-8-9-22-21(16-19)24(29)25(30)28(22)15-14-26-10-12-27(13-11-26)17-20-6-4-5-7-23(20)31-3;;/h4-9,16,18H,10-15,17H2,1-3H3;2*1H
InChIKeyVEDASJBHOZSAPD-UHFFFAOYSA-N
XLogP4.01
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.46
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]indole-2,3-dione;dihydrochloride
CID 23363958
1-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-propan-2-ylindole-2,3-dione
CID 174421181
1-[(2-methoxyphenyl)methyl]-5-methylindole-2,3-dione
CID 4730255
(4,5-dimethoxy-2-methylphenyl)methyl-[(2,3-dioxo-5-propan-2-ylindol-1-yl)methyl]-methylazanium
CID 9234155
1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione
CID 9330466
5-methoxy-1-[2-[4-[(2-phenylmethoxyphenyl)methylamino]piperazin-1-yl]ethyl]indole-2,3-dione
CID 134130059
1-(3-phenylpropyl)-5-propan-2-ylindole-2,3-dione
CID 71721784
[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 110398981
1-[2-(4-benzylpiperazin-1-yl)ethyl]-6-methoxyindole-2,3-dione
CID 23363894
2-[[2-[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]phenyl]methyl]isoindole-1,3-dione
CID 139959099
6-bromo-1-[(2-methoxyphenyl)methyl]indole-2,3-dione
CID 60711521
1-[(2,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1126160

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-propan-2-ylindole-2,3-dione;dihydrochloride?
The IUPAC name of 1-[2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-propan-2-ylindole-2,3-dione;dihydrochloride (CID 23363923) is 1-[2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-propan-2-ylindole-2,3-dione;dihydrochloride.
What is the SMILES notation for 1-[2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-propan-2-ylindole-2,3-dione;dihydrochloride?
The canonical SMILES for 1-[2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-propan-2-ylindole-2,3-dione;dihydrochloride is COc1ccccc1CN1CCN(CCN2C(=O)C(=O)c3cc(C(C)C)ccc32)CC1.Cl.Cl.
What is the InChIKey of 1-[2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-propan-2-ylindole-2,3-dione;dihydrochloride?
The InChIKey is VEDASJBHOZSAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3.2ClH/c1-18(2)19-8-9-22-21(16-19)24(29)25(30)28(22)15-14-26-10-12-27(13-11-26)17-20-6-4-5-7-23(20)31-3;;/h4-9,16,18H,10-15,17H2,1-3H3;2*1H.
What are the key properties of 1-[2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-propan-2-ylindole-2,3-dione;dihydrochloride?
1-[2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-propan-2-ylindole-2,3-dione;dihydrochloride has a molecular weight of 494.46 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-propan-2-ylindole-2,3-dione;dihydrochloride is sourced from PubChem (CID 23363923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).