1-(5-bromo-1H-indol-3-yl)-2-[3-(5-bromo-1H-indol-3-yl)morpholin-4-yl]ethane-1,2-dione;1-(5-bromo-1H-indol-3-yl)-2-[2-(5-bromo-1H-indol-3-yl)piperidin-1-yl]ethane-1,2-dione

C45H36Br4N6O5 — CID 159109540

IUPAC1-(5-bromo-1H-indol-3-yl)-2-[3-(5-bromo-1H-indol-3-yl)morpholin-4-yl]ethane-1,2-dione;1-(5-bromo-1H-indol-3-yl)-2-[2-(5-bromo-1H-indol-3-yl)piperidin-1-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCCCC1c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12.O=C(C(=O)N1CCOCC1c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C23H19Br2N3O2.C22H17Br2N3O3/c24-13-4-6-19-15(9-13)17(11-26-19)21-3-1-2-8-28(21)23(30)22(29)18-12-27-20-7-5-14(25)10-16(18)20;23-12-1-3-18-14(7-12)16(9-25-18)20-11-30-6-5-27(20)22(29)21(28)17-10-26-19-4-2-13(24)8-15(17)19/h4-7,9-12,21,26-27H,1-3,8H2;1-4,7-10,20,25-26H,5-6,11H2
InChIKeyKEHSWQNPZJAPQG-UHFFFAOYSA-N
MW1060.44 g/mol
LogP11.07
Rot. Bonds6

About 1-(5-bromo-1H-indol-3-yl)-2-[3-(5-bromo-1H-indol-3-yl)morpholin-4-yl]ethane-1,2-dione;1-(5-bromo-1H-indol-3-yl)-2-[2-(5-bromo-1H-indol-3-yl)piperidin-1-yl]ethane-1,2-dione

1-(5-bromo-1H-indol-3-yl)-2-[3-(5-bromo-1H-indol-3-yl)morpholin-4-yl]ethane-1,2-dione;1-(5-bromo-1H-indol-3-yl)-2-[2-(5-bromo-1H-indol-3-yl)piperidin-1-yl]ethane-1,2-dione (PubChem CID 159109540) has the molecular formula C45H36Br4N6O5 and a molecular weight of 1060.44 g/mol. Its IUPAC name is 1-(5-bromo-1H-indol-3-yl)-2-[3-(5-bromo-1H-indol-3-yl)morpholin-4-yl]ethane-1,2-dione;1-(5-bromo-1H-indol-3-yl)-2-[2-(5-bromo-1H-indol-3-yl)piperidin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(5-bromo-1H-indol-3-yl)-2-[3-(5-bromo-1H-indol-3-yl)morpholin-4-yl]ethane-1,2-dione;1-(5-bromo-1H-indol-3-yl)-2-[2-(5-bromo-1H-indol-3-yl)piperidin-1-yl]ethane-1,2-dione
PubChem CID159109540
Molecular FormulaC45H36Br4N6O5
Molecular Weight1060.44 g/mol
Exact Mass1055.95
IUPAC Name1-(5-bromo-1H-indol-3-yl)-2-[3-(5-bromo-1H-indol-3-yl)morpholin-4-yl]ethane-1,2-dione;1-(5-bromo-1H-indol-3-yl)-2-[2-(5-bromo-1H-indol-3-yl)piperidin-1-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCCCC1c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12.O=C(C(=O)N1CCOCC1c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C23H19Br2N3O2.C22H17Br2N3O3/c24-13-4-6-19-15(9-13)17(11-26-19)21-3-1-2-8-28(21)23(30)22(29)18-12-27-20-7-5-14(25)10-16(18)20;23-12-1-3-18-14(7-12)16(9-25-18)20-11-30-6-5-27(20)22(29)21(28)17-10-26-19-4-2-13(24)8-15(17)19/h4-7,9-12,21,26-27H,1-3,8H2;1-4,7-10,20,25-26H,5-6,11H2
InChIKeyKEHSWQNPZJAPQG-UHFFFAOYSA-N
XLogP11.07
TPSA147.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001060.44
LogP ≤ 511.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(5-bromo-1H-indol-3-yl)-2-[3-(5-bromo-1H-indol-3-yl)morpholin-4-yl]ethane-1,2-dione;1-(5-bromo-1H-indol-3-yl)-2-[2-(5-bromo-1H-indol-3-yl)piperidin-1-yl]ethane-1,2-dione with MolForge

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Related Compounds

methyl (1S,3R)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 52940609
methyl (1R,3R)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 52941815
methyl (1S,3R)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 52942240
methyl (1R,3S)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 52944496
methyl (1S,3S)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 52945742
methyl (1R,3S)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(2-bromophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 52947081
methyl (1R,3R)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 52947142
methyl (1R,3S)-1-(2-bromophenyl)-2-[2-(1H-indol-3-yl)-2-oxoacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 52949332
ethyl 2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 44364823
2-(5-Bromo-1H-indol-3-yl)-2-(5-bromo-1H-indole-3-carboxamido) acetic acid
CID 71223614
1-[5-Bromo-1-[[4-[[5-bromo-3-(2-morpholin-4-yl-2-oxoacetyl)indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-morpholin-4-ylethane-1,2-dione
CID 60148113
methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[1-[3-[3-[2-[[(1S)-1-(1H-indol-3-ylmethyl)-2-methoxy-2-oxo-ethyl]amino]-2-oxo-acetyl]indol-1-yl]propyl]indol-3-yl]-2-oxo-acetyl]amino]propanoate
CID 129901229

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1H-indol-3-yl)-2-[3-(5-bromo-1H-indol-3-yl)morpholin-4-yl]ethane-1,2-dione;1-(5-bromo-1H-indol-3-yl)-2-[2-(5-bromo-1H-indol-3-yl)piperidin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-(5-bromo-1H-indol-3-yl)-2-[3-(5-bromo-1H-indol-3-yl)morpholin-4-yl]ethane-1,2-dione;1-(5-bromo-1H-indol-3-yl)-2-[2-(5-bromo-1H-indol-3-yl)piperidin-1-yl]ethane-1,2-dione (CID 159109540) is 1-(5-bromo-1H-indol-3-yl)-2-[3-(5-bromo-1H-indol-3-yl)morpholin-4-yl]ethane-1,2-dione;1-(5-bromo-1H-indol-3-yl)-2-[2-(5-bromo-1H-indol-3-yl)piperidin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(5-bromo-1H-indol-3-yl)-2-[3-(5-bromo-1H-indol-3-yl)morpholin-4-yl]ethane-1,2-dione;1-(5-bromo-1H-indol-3-yl)-2-[2-(5-bromo-1H-indol-3-yl)piperidin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-(5-bromo-1H-indol-3-yl)-2-[3-(5-bromo-1H-indol-3-yl)morpholin-4-yl]ethane-1,2-dione;1-(5-bromo-1H-indol-3-yl)-2-[2-(5-bromo-1H-indol-3-yl)piperidin-1-yl]ethane-1,2-dione is O=C(C(=O)N1CCCCC1c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12.O=C(C(=O)N1CCOCC1c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of 1-(5-bromo-1H-indol-3-yl)-2-[3-(5-bromo-1H-indol-3-yl)morpholin-4-yl]ethane-1,2-dione;1-(5-bromo-1H-indol-3-yl)-2-[2-(5-bromo-1H-indol-3-yl)piperidin-1-yl]ethane-1,2-dione?
The InChIKey is KEHSWQNPZJAPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Br2N3O2.C22H17Br2N3O3/c24-13-4-6-19-15(9-13)17(11-26-19)21-3-1-2-8-28(21)23(30)22(29)18-12-27-20-7-5-14(25)10-16(18)20;23-12-1-3-18-14(7-12)16(9-25-18)20-11-30-6-5-27(20)22(29)21(28)17-10-26-19-4-2-13(24)8-15(17)19/h4-7,9-12,21,26-27H,1-3,8H2;1-4,7-10,20,25-26H,5-6,11H2.
What are the key properties of 1-(5-bromo-1H-indol-3-yl)-2-[3-(5-bromo-1H-indol-3-yl)morpholin-4-yl]ethane-1,2-dione;1-(5-bromo-1H-indol-3-yl)-2-[2-(5-bromo-1H-indol-3-yl)piperidin-1-yl]ethane-1,2-dione?
1-(5-bromo-1H-indol-3-yl)-2-[3-(5-bromo-1H-indol-3-yl)morpholin-4-yl]ethane-1,2-dione;1-(5-bromo-1H-indol-3-yl)-2-[2-(5-bromo-1H-indol-3-yl)piperidin-1-yl]ethane-1,2-dione has a molecular weight of 1060.44 g/mol, XLogP of 11.07, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1H-indol-3-yl)-2-[3-(5-bromo-1H-indol-3-yl)morpholin-4-yl]ethane-1,2-dione;1-(5-bromo-1H-indol-3-yl)-2-[2-(5-bromo-1H-indol-3-yl)piperidin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 159109540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).