2-[4-[1-(2-amino-1H-imidazol-5-yl)ethyl]-7-hydroxy-1H-indol-3-yl]-5-(6-bromo-1H-indol-3-yl)-2,3-dihydro-1H-pyrazin-6-one

C25H22BrN7O2 — CID 162955249

IUPAC2-[4-[1-(2-amino-1H-imidazol-5-yl)ethyl]-7-hydroxy-1H-indol-3-yl]-5-(6-bromo-1H-indol-3-yl)-2,3-dihydro-1H-pyrazin-6-one
SMILESCC(c1cnc(N)[nH]1)c1ccc(O)c2[nH]cc(C3CN=C(c4c[nH]c5cc(Br)ccc45)C(=O)N3)c12
InChIInChI=1S/C25H22BrN7O2/c1-11(18-9-31-25(27)33-18)13-4-5-20(34)23-21(13)16(8-29-23)19-10-30-22(24(35)32-19)15-7-28-17-6-12(26)2-3-14(15)17/h2-9,11,19,28-29,34H,10H2,1H3,(H,32,35)(H3,27,31,33)
InChIKeyVYDMXUNSXAHNJI-UHFFFAOYSA-N
MW532.40 g/mol
LogP4.23
Rot. Bonds4

About 2-[4-[1-(2-amino-1H-imidazol-5-yl)ethyl]-7-hydroxy-1H-indol-3-yl]-5-(6-bromo-1H-indol-3-yl)-2,3-dihydro-1H-pyrazin-6-one

2-[4-[1-(2-amino-1H-imidazol-5-yl)ethyl]-7-hydroxy-1H-indol-3-yl]-5-(6-bromo-1H-indol-3-yl)-2,3-dihydro-1H-pyrazin-6-one (PubChem CID 162955249) has the molecular formula C25H22BrN7O2 and a molecular weight of 532.40 g/mol. Its IUPAC name is 2-[4-[1-(2-amino-1H-imidazol-5-yl)ethyl]-7-hydroxy-1H-indol-3-yl]-5-(6-bromo-1H-indol-3-yl)-2,3-dihydro-1H-pyrazin-6-one.

Molecular Properties

Compound Name2-[4-[1-(2-amino-1H-imidazol-5-yl)ethyl]-7-hydroxy-1H-indol-3-yl]-5-(6-bromo-1H-indol-3-yl)-2,3-dihydro-1H-pyrazin-6-one
PubChem CID162955249
Molecular FormulaC25H22BrN7O2
Molecular Weight532.40 g/mol
Exact Mass531.10
IUPAC Name2-[4-[1-(2-amino-1H-imidazol-5-yl)ethyl]-7-hydroxy-1H-indol-3-yl]-5-(6-bromo-1H-indol-3-yl)-2,3-dihydro-1H-pyrazin-6-one
SMILESCC(c1cnc(N)[nH]1)c1ccc(O)c2[nH]cc(C3CN=C(c4c[nH]c5cc(Br)ccc45)C(=O)N3)c12
InChIInChI=1S/C25H22BrN7O2/c1-11(18-9-31-25(27)33-18)13-4-5-20(34)23-21(13)16(8-29-23)19-10-30-22(24(35)32-19)15-7-28-17-6-12(26)2-3-14(15)17/h2-9,11,19,28-29,34H,10H2,1H3,(H,32,35)(H3,27,31,33)
InChIKeyVYDMXUNSXAHNJI-UHFFFAOYSA-N
XLogP4.23
TPSA147.97 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.40
LogP ≤ 54.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Analyze 2-[4-[1-(2-amino-1H-imidazol-5-yl)ethyl]-7-hydroxy-1H-indol-3-yl]-5-(6-bromo-1H-indol-3-yl)-2,3-dihydro-1H-pyrazin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2-amino-1H-imidazol-5-yl)ethyl]-7-hydroxy-1H-indol-3-yl]-5-(6-bromo-1H-indol-3-yl)-2,3-dihydro-1H-pyrazin-6-one?
The IUPAC name of 2-[4-[1-(2-amino-1H-imidazol-5-yl)ethyl]-7-hydroxy-1H-indol-3-yl]-5-(6-bromo-1H-indol-3-yl)-2,3-dihydro-1H-pyrazin-6-one (CID 162955249) is 2-[4-[1-(2-amino-1H-imidazol-5-yl)ethyl]-7-hydroxy-1H-indol-3-yl]-5-(6-bromo-1H-indol-3-yl)-2,3-dihydro-1H-pyrazin-6-one.
What is the SMILES notation for 2-[4-[1-(2-amino-1H-imidazol-5-yl)ethyl]-7-hydroxy-1H-indol-3-yl]-5-(6-bromo-1H-indol-3-yl)-2,3-dihydro-1H-pyrazin-6-one?
The canonical SMILES for 2-[4-[1-(2-amino-1H-imidazol-5-yl)ethyl]-7-hydroxy-1H-indol-3-yl]-5-(6-bromo-1H-indol-3-yl)-2,3-dihydro-1H-pyrazin-6-one is CC(c1cnc(N)[nH]1)c1ccc(O)c2[nH]cc(C3CN=C(c4c[nH]c5cc(Br)ccc45)C(=O)N3)c12.
What is the InChIKey of 2-[4-[1-(2-amino-1H-imidazol-5-yl)ethyl]-7-hydroxy-1H-indol-3-yl]-5-(6-bromo-1H-indol-3-yl)-2,3-dihydro-1H-pyrazin-6-one?
The InChIKey is VYDMXUNSXAHNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN7O2/c1-11(18-9-31-25(27)33-18)13-4-5-20(34)23-21(13)16(8-29-23)19-10-30-22(24(35)32-19)15-7-28-17-6-12(26)2-3-14(15)17/h2-9,11,19,28-29,34H,10H2,1H3,(H,32,35)(H3,27,31,33).
What are the key properties of 2-[4-[1-(2-amino-1H-imidazol-5-yl)ethyl]-7-hydroxy-1H-indol-3-yl]-5-(6-bromo-1H-indol-3-yl)-2,3-dihydro-1H-pyrazin-6-one?
2-[4-[1-(2-amino-1H-imidazol-5-yl)ethyl]-7-hydroxy-1H-indol-3-yl]-5-(6-bromo-1H-indol-3-yl)-2,3-dihydro-1H-pyrazin-6-one has a molecular weight of 532.40 g/mol, XLogP of 4.23, 4 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(2-amino-1H-imidazol-5-yl)ethyl]-7-hydroxy-1H-indol-3-yl]-5-(6-bromo-1H-indol-3-yl)-2,3-dihydro-1H-pyrazin-6-one is sourced from PubChem (CID 162955249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).