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

C25H31N3O3 — CID 174421181

IUPAC1-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-propan-2-ylindole-2,3-dione
SMILESCOc1cccc(CN2CCN(CCN3C(=O)C(=O)c4cc(C(C)C)ccc43)CC2)c1
InChIInChI=1S/C25H31N3O3/c1-18(2)20-7-8-23-22(16-20)24(29)25(30)28(23)14-13-26-9-11-27(12-10-26)17-19-5-4-6-21(15-19)31-3/h4-8,15-16,18H,9-14,17H2,1-3H3
InChIKeyJJAAERWRNIDNPB-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.17
Rot. Bonds7

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

1-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-propan-2-ylindole-2,3-dione (PubChem CID 174421181) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 1-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-propan-2-ylindole-2,3-dione.

Molecular Properties

Compound Name1-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-propan-2-ylindole-2,3-dione
PubChem CID174421181
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name1-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-propan-2-ylindole-2,3-dione
SMILESCOc1cccc(CN2CCN(CCN3C(=O)C(=O)c4cc(C(C)C)ccc43)CC2)c1
InChIInChI=1S/C25H31N3O3/c1-18(2)20-7-8-23-22(16-20)24(29)25(30)28(23)14-13-26-9-11-27(12-10-26)17-19-5-4-6-21(15-19)31-3/h4-8,15-16,18H,9-14,17H2,1-3H3
InChIKeyJJAAERWRNIDNPB-UHFFFAOYSA-N
XLogP3.17
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.17
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]-5-propan-2-ylindole-2,3-dione;dihydrochloride
CID 23363923
1-[2-(4-benzylpiperazin-1-yl)ethyl]-6-methoxyindole-2,3-dione
CID 23363894
1-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione
CID 17023570
1-(3-phenylpropyl)-5-propan-2-ylindole-2,3-dione
CID 71721784
5-methoxy-1-(2-phenylethyl)indole-2,3-dione
CID 61355458
1-(2-chloroethyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 23363898
1-[2-(4-benzylpiperazin-1-yl)ethyl]-5-methoxy-3H-indol-2-one
CID 23363964
2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 17281533
1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-propan-2-ylindole-2,3-dione
CID 9285476
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
1-(3-bromopropyl)-5-propan-2-ylindole-2,3-dione
CID 4979925
ethane;1-ethyl-4-[(3-methoxyphenyl)methyl]piperazine
CID 166149452

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-propan-2-ylindole-2,3-dione?
The IUPAC name of 1-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-propan-2-ylindole-2,3-dione (CID 174421181) is 1-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-propan-2-ylindole-2,3-dione.
What is the SMILES notation for 1-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-propan-2-ylindole-2,3-dione?
The canonical SMILES for 1-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-propan-2-ylindole-2,3-dione is COc1cccc(CN2CCN(CCN3C(=O)C(=O)c4cc(C(C)C)ccc43)CC2)c1.
What is the InChIKey of 1-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-propan-2-ylindole-2,3-dione?
The InChIKey is JJAAERWRNIDNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-18(2)20-7-8-23-22(16-20)24(29)25(30)28(23)14-13-26-9-11-27(12-10-26)17-19-5-4-6-21(15-19)31-3/h4-8,15-16,18H,9-14,17H2,1-3H3.
What are the key properties of 1-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-propan-2-ylindole-2,3-dione?
1-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-propan-2-ylindole-2,3-dione has a molecular weight of 421.54 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-propan-2-ylindole-2,3-dione is sourced from PubChem (CID 174421181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).