1-[(2R)-4-(5-bromofuran-2-carbonyl)-2-methylpiperazin-1-yl]-2-(4,7-dimethoxy-1H-indol-3-yl)ethane-1,2-dione

C22H22BrN3O6 — CID 506394

IUPAC1-[(2R)-4-(5-bromofuran-2-carbonyl)-2-methylpiperazin-1-yl]-2-(4,7-dimethoxy-1H-indol-3-yl)ethane-1,2-dione
SMILESCOc1ccc(OC)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccc(Br)o4)C[C@H]3C)c[nH]c12
InChIInChI=1S/C22H22BrN3O6/c1-12-11-25(21(28)16-6-7-17(23)32-16)8-9-26(12)22(29)20(27)13-10-24-19-15(31-3)5-4-14(30-2)18(13)19/h4-7,10,12,24H,8-9,11H2,1-3H3/t12-/m1/s1
InChIKeyFOOOKSNNLVUHTM-GFCCVEGCSA-N
MW504.34 g/mol
LogP3.10
Rot. Bonds5

About 1-[(2R)-4-(5-bromofuran-2-carbonyl)-2-methylpiperazin-1-yl]-2-(4,7-dimethoxy-1H-indol-3-yl)ethane-1,2-dione

1-[(2R)-4-(5-bromofuran-2-carbonyl)-2-methylpiperazin-1-yl]-2-(4,7-dimethoxy-1H-indol-3-yl)ethane-1,2-dione (PubChem CID 506394) has the molecular formula C22H22BrN3O6 and a molecular weight of 504.34 g/mol. Its IUPAC name is 1-[(2R)-4-(5-bromofuran-2-carbonyl)-2-methylpiperazin-1-yl]-2-(4,7-dimethoxy-1H-indol-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[(2R)-4-(5-bromofuran-2-carbonyl)-2-methylpiperazin-1-yl]-2-(4,7-dimethoxy-1H-indol-3-yl)ethane-1,2-dione
PubChem CID506394
Molecular FormulaC22H22BrN3O6
Molecular Weight504.34 g/mol
Exact Mass503.07
IUPAC Name1-[(2R)-4-(5-bromofuran-2-carbonyl)-2-methylpiperazin-1-yl]-2-(4,7-dimethoxy-1H-indol-3-yl)ethane-1,2-dione
SMILESCOc1ccc(OC)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccc(Br)o4)C[C@H]3C)c[nH]c12
InChIInChI=1S/C22H22BrN3O6/c1-12-11-25(21(28)16-6-7-17(23)32-16)8-9-26(12)22(29)20(27)13-10-24-19-15(31-3)5-4-14(30-2)18(13)19/h4-7,10,12,24H,8-9,11H2,1-3H3/t12-/m1/s1
InChIKeyFOOOKSNNLVUHTM-GFCCVEGCSA-N
XLogP3.10
TPSA105.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.34
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2R)-4-(5-bromofuran-2-carbonyl)-2-methylpiperazin-1-yl]-2-(4,7-dimethoxy-1H-indol-3-yl)ethane-1,2-dione?
The IUPAC name of 1-[(2R)-4-(5-bromofuran-2-carbonyl)-2-methylpiperazin-1-yl]-2-(4,7-dimethoxy-1H-indol-3-yl)ethane-1,2-dione (CID 506394) is 1-[(2R)-4-(5-bromofuran-2-carbonyl)-2-methylpiperazin-1-yl]-2-(4,7-dimethoxy-1H-indol-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[(2R)-4-(5-bromofuran-2-carbonyl)-2-methylpiperazin-1-yl]-2-(4,7-dimethoxy-1H-indol-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-[(2R)-4-(5-bromofuran-2-carbonyl)-2-methylpiperazin-1-yl]-2-(4,7-dimethoxy-1H-indol-3-yl)ethane-1,2-dione is COc1ccc(OC)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccc(Br)o4)C[C@H]3C)c[nH]c12.
What is the InChIKey of 1-[(2R)-4-(5-bromofuran-2-carbonyl)-2-methylpiperazin-1-yl]-2-(4,7-dimethoxy-1H-indol-3-yl)ethane-1,2-dione?
The InChIKey is FOOOKSNNLVUHTM-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H22BrN3O6/c1-12-11-25(21(28)16-6-7-17(23)32-16)8-9-26(12)22(29)20(27)13-10-24-19-15(31-3)5-4-14(30-2)18(13)19/h4-7,10,12,24H,8-9,11H2,1-3H3/t12-/m1/s1.
What are the key properties of 1-[(2R)-4-(5-bromofuran-2-carbonyl)-2-methylpiperazin-1-yl]-2-(4,7-dimethoxy-1H-indol-3-yl)ethane-1,2-dione?
1-[(2R)-4-(5-bromofuran-2-carbonyl)-2-methylpiperazin-1-yl]-2-(4,7-dimethoxy-1H-indol-3-yl)ethane-1,2-dione has a molecular weight of 504.34 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-(5-bromofuran-2-carbonyl)-2-methylpiperazin-1-yl]-2-(4,7-dimethoxy-1H-indol-3-yl)ethane-1,2-dione is sourced from PubChem (CID 506394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).