1,4-bis[4-[2-(5-bromo-1H-indol-3-yl)quinoline-4-carbonyl]piperazin-1-yl]butane-1,4-dione

C48H40Br2N8O4 — CID 18729464

IUPAC1,4-bis[4-[2-(5-bromo-1H-indol-3-yl)quinoline-4-carbonyl]piperazin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(C(=O)c2cc(-c3c[nH]c4ccc(Br)cc34)nc3ccccc23)CC1)N1CCN(C(=O)c2cc(-c3c[nH]c4ccc(Br)cc34)nc3ccccc23)CC1
InChIInChI=1S/C48H40Br2N8O4/c49-29-9-11-39-33(23-29)37(27-51-39)43-25-35(31-5-1-3-7-41(31)53-43)47(61)57-19-15-55(16-20-57)45(59)13-14-46(60)56-17-21-58(22-18-56)48(62)36-26-44(54-42-8-4-2-6-32(36)42)38-28-52-40-12-10-30(50)24-34(38)40/h1-12,23-28,51-52H,13-22H2
InChIKeyZFXONQPQODDGFU-UHFFFAOYSA-N
MW952.71 g/mol
LogP8.65
Rot. Bonds7

About 1,4-bis[4-[2-(5-bromo-1H-indol-3-yl)quinoline-4-carbonyl]piperazin-1-yl]butane-1,4-dione

1,4-bis[4-[2-(5-bromo-1H-indol-3-yl)quinoline-4-carbonyl]piperazin-1-yl]butane-1,4-dione (PubChem CID 18729464) has the molecular formula C48H40Br2N8O4 and a molecular weight of 952.71 g/mol. Its IUPAC name is 1,4-bis[4-[2-(5-bromo-1H-indol-3-yl)quinoline-4-carbonyl]piperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1,4-bis[4-[2-(5-bromo-1H-indol-3-yl)quinoline-4-carbonyl]piperazin-1-yl]butane-1,4-dione
PubChem CID18729464
Molecular FormulaC48H40Br2N8O4
Molecular Weight952.71 g/mol
Exact Mass950.15
IUPAC Name1,4-bis[4-[2-(5-bromo-1H-indol-3-yl)quinoline-4-carbonyl]piperazin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(C(=O)c2cc(-c3c[nH]c4ccc(Br)cc34)nc3ccccc23)CC1)N1CCN(C(=O)c2cc(-c3c[nH]c4ccc(Br)cc34)nc3ccccc23)CC1
InChIInChI=1S/C48H40Br2N8O4/c49-29-9-11-39-33(23-29)37(27-51-39)43-25-35(31-5-1-3-7-41(31)53-43)47(61)57-19-15-55(16-20-57)45(59)13-14-46(60)56-17-21-58(22-18-56)48(62)36-26-44(54-42-8-4-2-6-32(36)42)38-28-52-40-12-10-30(50)24-34(38)40/h1-12,23-28,51-52H,13-22H2
InChIKeyZFXONQPQODDGFU-UHFFFAOYSA-N
XLogP8.65
TPSA138.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.71
LogP ≤ 58.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-bromo-N,2-dipyridin-3-ylquinoline-4-carboxamide
CID 1261800
2-(5-Bromo-1H-indol-3-yl)-N-[3-(4-{3-[2-(5-bromo-1H-indol-3-yl)-acetylamino]-propylamino}-butylamino)-propyl]-acetamide
CID 44315671
2-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-4-carboxamide
CID 162668578
3-(1-benzylpiperidin-4-yl)-1-[4-[4-[4-(5-bromo-1H-indol-3-yl)butyl]piperazin-1-yl]phenyl]propan-1-one
CID 166633146
2-[3-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]propyl]isoindole-1,3-dione
CID 59176455
N-[(4aR,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-1H-indole-3-carboxamide;N-[(4aS,5S)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-2-(1H-indol-3-yl)acetamide
CID 44361441
2-[4-(3-bromobenzoyl)piperazin-1-yl]-1-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]ethanone
CID 162675011
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-bromopyrrolo[1,2-a]quinoline-2-carboxamide
CID 155559504
N-(2-aminoethyl)-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide;2,2,2-trifluoroacetic acid
CID 9806793
N-(2-aminoethyl)-2-(5-bromo-1H-indol-3-yl)-8-fluoroquinoline-4-carboxamide;2,2,2-trifluoroacetic acid
CID 49796366
N-(2-aminoethyl)-2-(5-bromo-1H-indol-3-yl)-7-fluoroquinoline-4-carboxamide;2,2,2-trifluoroacetic acid
CID 49796367
1-[5-Bromo-1-[3-[5-bromo-3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]propyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione
CID 54580818

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[4-[2-(5-bromo-1H-indol-3-yl)quinoline-4-carbonyl]piperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1,4-bis[4-[2-(5-bromo-1H-indol-3-yl)quinoline-4-carbonyl]piperazin-1-yl]butane-1,4-dione (CID 18729464) is 1,4-bis[4-[2-(5-bromo-1H-indol-3-yl)quinoline-4-carbonyl]piperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1,4-bis[4-[2-(5-bromo-1H-indol-3-yl)quinoline-4-carbonyl]piperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1,4-bis[4-[2-(5-bromo-1H-indol-3-yl)quinoline-4-carbonyl]piperazin-1-yl]butane-1,4-dione is O=C(CCC(=O)N1CCN(C(=O)c2cc(-c3c[nH]c4ccc(Br)cc34)nc3ccccc23)CC1)N1CCN(C(=O)c2cc(-c3c[nH]c4ccc(Br)cc34)nc3ccccc23)CC1.
What is the InChIKey of 1,4-bis[4-[2-(5-bromo-1H-indol-3-yl)quinoline-4-carbonyl]piperazin-1-yl]butane-1,4-dione?
The InChIKey is ZFXONQPQODDGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40Br2N8O4/c49-29-9-11-39-33(23-29)37(27-51-39)43-25-35(31-5-1-3-7-41(31)53-43)47(61)57-19-15-55(16-20-57)45(59)13-14-46(60)56-17-21-58(22-18-56)48(62)36-26-44(54-42-8-4-2-6-32(36)42)38-28-52-40-12-10-30(50)24-34(38)40/h1-12,23-28,51-52H,13-22H2.
What are the key properties of 1,4-bis[4-[2-(5-bromo-1H-indol-3-yl)quinoline-4-carbonyl]piperazin-1-yl]butane-1,4-dione?
1,4-bis[4-[2-(5-bromo-1H-indol-3-yl)quinoline-4-carbonyl]piperazin-1-yl]butane-1,4-dione has a molecular weight of 952.71 g/mol, XLogP of 8.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[4-[2-(5-bromo-1H-indol-3-yl)quinoline-4-carbonyl]piperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 18729464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).