4-(1H-benzimidazol-2-yl)-3-[1-[3-(dimethylamino)propyl]-5-hydroxyindol-3-yl]-1,2-dihydropyrrol-5-one;3-(5-hydroxy-1H-indol-3-yl)-4-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,2-dihydropyrrol-5-one

C48H49N11O4 — CID 158521804

IUPAC4-(1H-benzimidazol-2-yl)-3-[1-[3-(dimethylamino)propyl]-5-hydroxyindol-3-yl]-1,2-dihydropyrrol-5-one;3-(5-hydroxy-1H-indol-3-yl)-4-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,2-dihydropyrrol-5-one
SMILESCN(C)CCCn1cc(C2=C(c3nc4ccccc4[nH]3)C(=O)NC2)c2cc(O)ccc21.CN1CCN(c2cccc3[nH]c(C4=C(c5c[nH]c6ccc(O)cc56)CNC4=O)nc23)CC1
InChIInChI=1S/C24H24N6O2.C24H25N5O2/c1-29-7-9-30(10-8-29)20-4-2-3-19-22(20)28-23(27-19)21-17(13-26-24(21)32)16-12-25-18-6-5-14(31)11-15(16)18;1-28(2)10-5-11-29-14-18(16-12-15(30)8-9-21(16)29)17-13-25-24(31)22(17)23-26-19-6-3-4-7-20(19)27-23/h2-6,11-12,25,31H,7-10,13H2,1H3,(H,26,32)(H,27,28);3-4,6-9,12,14,30H,5,10-11,13H2,1-2H3,(H,25,31)(H,26,27)
InChIKeyHMHOZHQDKHXNMC-UHFFFAOYSA-N
MW843.99 g/mol
LogP5.76
Rot. Bonds9

About 4-(1H-benzimidazol-2-yl)-3-[1-[3-(dimethylamino)propyl]-5-hydroxyindol-3-yl]-1,2-dihydropyrrol-5-one;3-(5-hydroxy-1H-indol-3-yl)-4-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,2-dihydropyrrol-5-one

4-(1H-benzimidazol-2-yl)-3-[1-[3-(dimethylamino)propyl]-5-hydroxyindol-3-yl]-1,2-dihydropyrrol-5-one;3-(5-hydroxy-1H-indol-3-yl)-4-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,2-dihydropyrrol-5-one (PubChem CID 158521804) has the molecular formula C48H49N11O4 and a molecular weight of 843.99 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-yl)-3-[1-[3-(dimethylamino)propyl]-5-hydroxyindol-3-yl]-1,2-dihydropyrrol-5-one;3-(5-hydroxy-1H-indol-3-yl)-4-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,2-dihydropyrrol-5-one.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-yl)-3-[1-[3-(dimethylamino)propyl]-5-hydroxyindol-3-yl]-1,2-dihydropyrrol-5-one;3-(5-hydroxy-1H-indol-3-yl)-4-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,2-dihydropyrrol-5-one
PubChem CID158521804
Molecular FormulaC48H49N11O4
Molecular Weight843.99 g/mol
Exact Mass843.40
IUPAC Name4-(1H-benzimidazol-2-yl)-3-[1-[3-(dimethylamino)propyl]-5-hydroxyindol-3-yl]-1,2-dihydropyrrol-5-one;3-(5-hydroxy-1H-indol-3-yl)-4-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,2-dihydropyrrol-5-one
SMILESCN(C)CCCn1cc(C2=C(c3nc4ccccc4[nH]3)C(=O)NC2)c2cc(O)ccc21.CN1CCN(c2cccc3[nH]c(C4=C(c5c[nH]c6ccc(O)cc56)CNC4=O)nc23)CC1
InChIInChI=1S/C24H24N6O2.C24H25N5O2/c1-29-7-9-30(10-8-29)20-4-2-3-19-22(20)28-23(27-19)21-17(13-26-24(21)32)16-12-25-18-6-5-14(31)11-15(16)18;1-28(2)10-5-11-29-14-18(16-12-15(30)8-9-21(16)29)17-13-25-24(31)22(17)23-26-19-6-3-4-7-20(19)27-23/h2-6,11-12,25,31H,7-10,13H2,1H3,(H,26,32)(H,27,28);3-4,6-9,12,14,30H,5,10-11,13H2,1-2H3,(H,25,31)(H,26,27)
InChIKeyHMHOZHQDKHXNMC-UHFFFAOYSA-N
XLogP5.76
TPSA186.46 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.99
LogP ≤ 55.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze 4-(1H-benzimidazol-2-yl)-3-[1-[3-(dimethylamino)propyl]-5-hydroxyindol-3-yl]-1,2-dihydropyrrol-5-one;3-(5-hydroxy-1H-indol-3-yl)-4-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,2-dihydropyrrol-5-one with MolForge

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Related Compounds

3-(6-(1H-imidazol-1-yl)-4-methyl-1H-benzo[d]imidazol-2-yl)-4-(2-hydroxy-2-(3-hydroxyphenyl)ethylamino)pyridin-2(1H)-one
CID 135530495
(2S)-2-[[1-cyclohexyl-2-(4-pyrrolidin-1-ylphenyl)benzimidazole-5-carbonyl]amino]-2-(5-hydroxy-1H-indol-3-yl)acetic acid
CID 490986
7-[3-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]propyl]-1,3-dimethylpurine-2,6-dione
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7-[3-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 20486846
7-[2-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]ethyl]-1,3-dimethylpurine-2,6-dione
CID 20486848
8-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-1,3,7-trimethylpurine-2,6-dione
CID 22086713
3-(1H-benzimidazol-2-yl)-4-[1-[3-(dimethylamino)propyl]-5-hydroxyindol-3-yl]pyrrole-2,5-dione
CID 49847693
3-(5-hydroxy-1H-indol-3-yl)-4-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]pyrrole-2,5-dione
CID 49847819
4-(1H-benzimidazol-2-yl)-3-[1-[3-(dimethylamino)propyl]-5-hydroxyindol-3-yl]-1,2-dihydropyrrol-5-one
CID 49847951
3-(5-hydroxy-1H-indol-3-yl)-4-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,2-dihydropyrrol-5-one
CID 49848074
2-(5-hydroxy-1H-indol-3-yl)-1-[4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]ethanone
CID 58728381
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CID 66549489

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-yl)-3-[1-[3-(dimethylamino)propyl]-5-hydroxyindol-3-yl]-1,2-dihydropyrrol-5-one;3-(5-hydroxy-1H-indol-3-yl)-4-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,2-dihydropyrrol-5-one?
The IUPAC name of 4-(1H-benzimidazol-2-yl)-3-[1-[3-(dimethylamino)propyl]-5-hydroxyindol-3-yl]-1,2-dihydropyrrol-5-one;3-(5-hydroxy-1H-indol-3-yl)-4-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,2-dihydropyrrol-5-one (CID 158521804) is 4-(1H-benzimidazol-2-yl)-3-[1-[3-(dimethylamino)propyl]-5-hydroxyindol-3-yl]-1,2-dihydropyrrol-5-one;3-(5-hydroxy-1H-indol-3-yl)-4-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,2-dihydropyrrol-5-one.
What is the SMILES notation for 4-(1H-benzimidazol-2-yl)-3-[1-[3-(dimethylamino)propyl]-5-hydroxyindol-3-yl]-1,2-dihydropyrrol-5-one;3-(5-hydroxy-1H-indol-3-yl)-4-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,2-dihydropyrrol-5-one?
The canonical SMILES for 4-(1H-benzimidazol-2-yl)-3-[1-[3-(dimethylamino)propyl]-5-hydroxyindol-3-yl]-1,2-dihydropyrrol-5-one;3-(5-hydroxy-1H-indol-3-yl)-4-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,2-dihydropyrrol-5-one is CN(C)CCCn1cc(C2=C(c3nc4ccccc4[nH]3)C(=O)NC2)c2cc(O)ccc21.CN1CCN(c2cccc3[nH]c(C4=C(c5c[nH]c6ccc(O)cc56)CNC4=O)nc23)CC1.
What is the InChIKey of 4-(1H-benzimidazol-2-yl)-3-[1-[3-(dimethylamino)propyl]-5-hydroxyindol-3-yl]-1,2-dihydropyrrol-5-one;3-(5-hydroxy-1H-indol-3-yl)-4-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,2-dihydropyrrol-5-one?
The InChIKey is HMHOZHQDKHXNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2.C24H25N5O2/c1-29-7-9-30(10-8-29)20-4-2-3-19-22(20)28-23(27-19)21-17(13-26-24(21)32)16-12-25-18-6-5-14(31)11-15(16)18;1-28(2)10-5-11-29-14-18(16-12-15(30)8-9-21(16)29)17-13-25-24(31)22(17)23-26-19-6-3-4-7-20(19)27-23/h2-6,11-12,25,31H,7-10,13H2,1H3,(H,26,32)(H,27,28);3-4,6-9,12,14,30H,5,10-11,13H2,1-2H3,(H,25,31)(H,26,27).
What are the key properties of 4-(1H-benzimidazol-2-yl)-3-[1-[3-(dimethylamino)propyl]-5-hydroxyindol-3-yl]-1,2-dihydropyrrol-5-one;3-(5-hydroxy-1H-indol-3-yl)-4-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,2-dihydropyrrol-5-one?
4-(1H-benzimidazol-2-yl)-3-[1-[3-(dimethylamino)propyl]-5-hydroxyindol-3-yl]-1,2-dihydropyrrol-5-one;3-(5-hydroxy-1H-indol-3-yl)-4-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,2-dihydropyrrol-5-one has a molecular weight of 843.99 g/mol, XLogP of 5.76, 9 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-yl)-3-[1-[3-(dimethylamino)propyl]-5-hydroxyindol-3-yl]-1,2-dihydropyrrol-5-one;3-(5-hydroxy-1H-indol-3-yl)-4-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,2-dihydropyrrol-5-one is sourced from PubChem (CID 158521804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).