1-(7-bromo-4-methoxy-1H-indol-3-yl)-2-piperazin-1-ylethane-1,2-dione

C15H16BrN3O3 — CID 70934773

IUPAC1-(7-bromo-4-methoxy-1H-indol-3-yl)-2-piperazin-1-ylethane-1,2-dione
SMILESCOc1ccc(Br)c2[nH]cc(C(=O)C(=O)N3CCNCC3)c12
InChIInChI=1S/C15H16BrN3O3/c1-22-11-3-2-10(16)13-12(11)9(8-18-13)14(20)15(21)19-6-4-17-5-7-19/h2-3,8,17-18H,4-7H2,1H3
InChIKeyCNYSFPCEIVRCRY-UHFFFAOYSA-N
MW366.22 g/mol
LogP1.55
Rot. Bonds3

About 1-(7-bromo-4-methoxy-1H-indol-3-yl)-2-piperazin-1-ylethane-1,2-dione

1-(7-bromo-4-methoxy-1H-indol-3-yl)-2-piperazin-1-ylethane-1,2-dione (PubChem CID 70934773) has the molecular formula C15H16BrN3O3 and a molecular weight of 366.22 g/mol. Its IUPAC name is 1-(7-bromo-4-methoxy-1H-indol-3-yl)-2-piperazin-1-ylethane-1,2-dione.

Molecular Properties

Compound Name1-(7-bromo-4-methoxy-1H-indol-3-yl)-2-piperazin-1-ylethane-1,2-dione
PubChem CID70934773
Molecular FormulaC15H16BrN3O3
Molecular Weight366.22 g/mol
Exact Mass365.04
IUPAC Name1-(7-bromo-4-methoxy-1H-indol-3-yl)-2-piperazin-1-ylethane-1,2-dione
SMILESCOc1ccc(Br)c2[nH]cc(C(=O)C(=O)N3CCNCC3)c12
InChIInChI=1S/C15H16BrN3O3/c1-22-11-3-2-10(16)13-12(11)9(8-18-13)14(20)15(21)19-6-4-17-5-7-19/h2-3,8,17-18H,4-7H2,1H3
InChIKeyCNYSFPCEIVRCRY-UHFFFAOYSA-N
XLogP1.55
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 89114397
CID 89114397
1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-methoxy-1H-indol-3-yl)ethane-1,2-dione
CID 506247
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indole-7-carboxylic acid
CID 18519750
1-[4-methoxy-7-(6-oxo-1H-pyrazin-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione
CID 91011492
(7-methoxy-4-methyl-1H-indol-3-yl)-piperazin-1-ylmethanone
CID 96679890
1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]ethane-1,2-dione
CID 143573427
1-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-piperazin-1-ylethane-1,2-dione
CID 141071356
4-fluoro-3-(2-oxo-2-piperazin-1-ylacetyl)-1H-pyrrolo[2,3-c]pyridine-7-carbaldehyde
CID 142987022
ethane;1-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]-2-(4-methoxy-7-oxo-1,6-dihydropyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;propane
CID 143918857
2-(3-bromo-4-methoxyphenyl)-1-piperazin-1-ylethanone
CID 82135497
1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 15955293
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(1,3-thiazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958756

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-4-methoxy-1H-indol-3-yl)-2-piperazin-1-ylethane-1,2-dione?
The IUPAC name of 1-(7-bromo-4-methoxy-1H-indol-3-yl)-2-piperazin-1-ylethane-1,2-dione (CID 70934773) is 1-(7-bromo-4-methoxy-1H-indol-3-yl)-2-piperazin-1-ylethane-1,2-dione.
What is the SMILES notation for 1-(7-bromo-4-methoxy-1H-indol-3-yl)-2-piperazin-1-ylethane-1,2-dione?
The canonical SMILES for 1-(7-bromo-4-methoxy-1H-indol-3-yl)-2-piperazin-1-ylethane-1,2-dione is COc1ccc(Br)c2[nH]cc(C(=O)C(=O)N3CCNCC3)c12.
What is the InChIKey of 1-(7-bromo-4-methoxy-1H-indol-3-yl)-2-piperazin-1-ylethane-1,2-dione?
The InChIKey is CNYSFPCEIVRCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O3/c1-22-11-3-2-10(16)13-12(11)9(8-18-13)14(20)15(21)19-6-4-17-5-7-19/h2-3,8,17-18H,4-7H2,1H3.
What are the key properties of 1-(7-bromo-4-methoxy-1H-indol-3-yl)-2-piperazin-1-ylethane-1,2-dione?
1-(7-bromo-4-methoxy-1H-indol-3-yl)-2-piperazin-1-ylethane-1,2-dione has a molecular weight of 366.22 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-4-methoxy-1H-indol-3-yl)-2-piperazin-1-ylethane-1,2-dione is sourced from PubChem (CID 70934773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).