1-(7-imidazol-1-yl-4-methoxy-1H-indol-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione

C27H24N6O3 — CID 5279743

IUPAC1-(7-imidazol-1-yl-4-methoxy-1H-indol-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione
SMILESCOc1ccc(-n2ccnc2)c2[nH]cc(C(=O)C(=O)N3CCN(c4nccc5ccccc45)CC3)c12
InChIInChI=1S/C27H24N6O3/c1-36-22-7-6-21(33-11-10-28-17-33)24-23(22)20(16-30-24)25(34)27(35)32-14-12-31(13-15-32)26-19-5-3-2-4-18(19)8-9-29-26/h2-11,16-17,30H,12-15H2,1H3
InChIKeyFJGAVZGCHCBXNQ-UHFFFAOYSA-N
MW480.53 g/mol
LogP3.44
Rot. Bonds5

About 1-(7-imidazol-1-yl-4-methoxy-1H-indol-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione

1-(7-imidazol-1-yl-4-methoxy-1H-indol-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione (PubChem CID 5279743) has the molecular formula C27H24N6O3 and a molecular weight of 480.53 g/mol. Its IUPAC name is 1-(7-imidazol-1-yl-4-methoxy-1H-indol-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(7-imidazol-1-yl-4-methoxy-1H-indol-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione
PubChem CID5279743
Molecular FormulaC27H24N6O3
Molecular Weight480.53 g/mol
Exact Mass480.19
IUPAC Name1-(7-imidazol-1-yl-4-methoxy-1H-indol-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione
SMILESCOc1ccc(-n2ccnc2)c2[nH]cc(C(=O)C(=O)N3CCN(c4nccc5ccccc45)CC3)c12
InChIInChI=1S/C27H24N6O3/c1-36-22-7-6-21(33-11-10-28-17-33)24-23(22)20(16-30-24)25(34)27(35)32-14-12-31(13-15-32)26-19-5-3-2-4-18(19)8-9-29-26/h2-11,16-17,30H,12-15H2,1H3
InChIKeyFJGAVZGCHCBXNQ-UHFFFAOYSA-N
XLogP3.44
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(7-imidazol-1-yl-4-methoxy-1H-indol-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione?
The IUPAC name of 1-(7-imidazol-1-yl-4-methoxy-1H-indol-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione (CID 5279743) is 1-(7-imidazol-1-yl-4-methoxy-1H-indol-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(7-imidazol-1-yl-4-methoxy-1H-indol-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-(7-imidazol-1-yl-4-methoxy-1H-indol-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione is COc1ccc(-n2ccnc2)c2[nH]cc(C(=O)C(=O)N3CCN(c4nccc5ccccc45)CC3)c12.
What is the InChIKey of 1-(7-imidazol-1-yl-4-methoxy-1H-indol-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione?
The InChIKey is FJGAVZGCHCBXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O3/c1-36-22-7-6-21(33-11-10-28-17-33)24-23(22)20(16-30-24)25(34)27(35)32-14-12-31(13-15-32)26-19-5-3-2-4-18(19)8-9-29-26/h2-11,16-17,30H,12-15H2,1H3.
What are the key properties of 1-(7-imidazol-1-yl-4-methoxy-1H-indol-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione?
1-(7-imidazol-1-yl-4-methoxy-1H-indol-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione has a molecular weight of 480.53 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-imidazol-1-yl-4-methoxy-1H-indol-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 5279743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).