3-(dimethylamino)-1-[2-(2-hydroxy-1H-indol-3-yl)-3H-benzimidazol-5-yl]propan-1-one;3-[6-(3-morpholin-4-ylpropyl)-1H-benzimidazol-2-yl]-1H-indol-2-ol

C42H44N8O4 — CID 161002322

IUPAC3-(dimethylamino)-1-[2-(2-hydroxy-1H-indol-3-yl)-3H-benzimidazol-5-yl]propan-1-one;3-[6-(3-morpholin-4-ylpropyl)-1H-benzimidazol-2-yl]-1H-indol-2-ol
SMILESCN(C)CCC(=O)c1ccc2nc(-c3c(O)[nH]c4ccccc34)[nH]c2c1.Oc1[nH]c2ccccc2c1-c1nc2ccc(CCCN3CCOCC3)cc2[nH]1
InChIInChI=1S/C22H24N4O2.C20H20N4O2/c27-22-20(16-5-1-2-6-17(16)25-22)21-23-18-8-7-15(14-19(18)24-21)4-3-9-26-10-12-28-13-11-26;1-24(2)10-9-17(25)12-7-8-15-16(11-12)22-19(21-15)18-13-5-3-4-6-14(13)23-20(18)26/h1-2,5-8,14,25,27H,3-4,9-13H2,(H,23,24);3-8,11,23,26H,9-10H2,1-2H3,(H,21,22)
InChIKeyTWAVMRIDJCVZQP-UHFFFAOYSA-N
MW724.87 g/mol
LogP7.23
Rot. Bonds10

About 3-(dimethylamino)-1-[2-(2-hydroxy-1H-indol-3-yl)-3H-benzimidazol-5-yl]propan-1-one;3-[6-(3-morpholin-4-ylpropyl)-1H-benzimidazol-2-yl]-1H-indol-2-ol

3-(dimethylamino)-1-[2-(2-hydroxy-1H-indol-3-yl)-3H-benzimidazol-5-yl]propan-1-one;3-[6-(3-morpholin-4-ylpropyl)-1H-benzimidazol-2-yl]-1H-indol-2-ol (PubChem CID 161002322) has the molecular formula C42H44N8O4 and a molecular weight of 724.87 g/mol. Its IUPAC name is 3-(dimethylamino)-1-[2-(2-hydroxy-1H-indol-3-yl)-3H-benzimidazol-5-yl]propan-1-one;3-[6-(3-morpholin-4-ylpropyl)-1H-benzimidazol-2-yl]-1H-indol-2-ol.

Molecular Properties

Compound Name3-(dimethylamino)-1-[2-(2-hydroxy-1H-indol-3-yl)-3H-benzimidazol-5-yl]propan-1-one;3-[6-(3-morpholin-4-ylpropyl)-1H-benzimidazol-2-yl]-1H-indol-2-ol
PubChem CID161002322
Molecular FormulaC42H44N8O4
Molecular Weight724.87 g/mol
Exact Mass724.35
IUPAC Name3-(dimethylamino)-1-[2-(2-hydroxy-1H-indol-3-yl)-3H-benzimidazol-5-yl]propan-1-one;3-[6-(3-morpholin-4-ylpropyl)-1H-benzimidazol-2-yl]-1H-indol-2-ol
SMILESCN(C)CCC(=O)c1ccc2nc(-c3c(O)[nH]c4ccccc34)[nH]c2c1.Oc1[nH]c2ccccc2c1-c1nc2ccc(CCCN3CCOCC3)cc2[nH]1
InChIInChI=1S/C22H24N4O2.C20H20N4O2/c27-22-20(16-5-1-2-6-17(16)25-22)21-23-18-8-7-15(14-19(18)24-21)4-3-9-26-10-12-28-13-11-26;1-24(2)10-9-17(25)12-7-8-15-16(11-12)22-19(21-15)18-13-5-3-4-6-14(13)23-20(18)26/h1-2,5-8,14,25,27H,3-4,9-13H2,(H,23,24);3-8,11,23,26H,9-10H2,1-2H3,(H,21,22)
InChIKeyTWAVMRIDJCVZQP-UHFFFAOYSA-N
XLogP7.23
TPSA162.18 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.87
LogP ≤ 57.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 3-(dimethylamino)-1-[2-(2-hydroxy-1H-indol-3-yl)-3H-benzimidazol-5-yl]propan-1-one;3-[6-(3-morpholin-4-ylpropyl)-1H-benzimidazol-2-yl]-1H-indol-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-1-[2-(2-hydroxy-1H-indol-3-yl)-3H-benzimidazol-5-yl]propan-1-one;3-[6-(3-morpholin-4-ylpropyl)-1H-benzimidazol-2-yl]-1H-indol-2-ol?
The IUPAC name of 3-(dimethylamino)-1-[2-(2-hydroxy-1H-indol-3-yl)-3H-benzimidazol-5-yl]propan-1-one;3-[6-(3-morpholin-4-ylpropyl)-1H-benzimidazol-2-yl]-1H-indol-2-ol (CID 161002322) is 3-(dimethylamino)-1-[2-(2-hydroxy-1H-indol-3-yl)-3H-benzimidazol-5-yl]propan-1-one;3-[6-(3-morpholin-4-ylpropyl)-1H-benzimidazol-2-yl]-1H-indol-2-ol.
What is the SMILES notation for 3-(dimethylamino)-1-[2-(2-hydroxy-1H-indol-3-yl)-3H-benzimidazol-5-yl]propan-1-one;3-[6-(3-morpholin-4-ylpropyl)-1H-benzimidazol-2-yl]-1H-indol-2-ol?
The canonical SMILES for 3-(dimethylamino)-1-[2-(2-hydroxy-1H-indol-3-yl)-3H-benzimidazol-5-yl]propan-1-one;3-[6-(3-morpholin-4-ylpropyl)-1H-benzimidazol-2-yl]-1H-indol-2-ol is CN(C)CCC(=O)c1ccc2nc(-c3c(O)[nH]c4ccccc34)[nH]c2c1.Oc1[nH]c2ccccc2c1-c1nc2ccc(CCCN3CCOCC3)cc2[nH]1.
What is the InChIKey of 3-(dimethylamino)-1-[2-(2-hydroxy-1H-indol-3-yl)-3H-benzimidazol-5-yl]propan-1-one;3-[6-(3-morpholin-4-ylpropyl)-1H-benzimidazol-2-yl]-1H-indol-2-ol?
The InChIKey is TWAVMRIDJCVZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2.C20H20N4O2/c27-22-20(16-5-1-2-6-17(16)25-22)21-23-18-8-7-15(14-19(18)24-21)4-3-9-26-10-12-28-13-11-26;1-24(2)10-9-17(25)12-7-8-15-16(11-12)22-19(21-15)18-13-5-3-4-6-14(13)23-20(18)26/h1-2,5-8,14,25,27H,3-4,9-13H2,(H,23,24);3-8,11,23,26H,9-10H2,1-2H3,(H,21,22).
What are the key properties of 3-(dimethylamino)-1-[2-(2-hydroxy-1H-indol-3-yl)-3H-benzimidazol-5-yl]propan-1-one;3-[6-(3-morpholin-4-ylpropyl)-1H-benzimidazol-2-yl]-1H-indol-2-ol?
3-(dimethylamino)-1-[2-(2-hydroxy-1H-indol-3-yl)-3H-benzimidazol-5-yl]propan-1-one;3-[6-(3-morpholin-4-ylpropyl)-1H-benzimidazol-2-yl]-1H-indol-2-ol has a molecular weight of 724.87 g/mol, XLogP of 7.23, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-1-[2-(2-hydroxy-1H-indol-3-yl)-3H-benzimidazol-5-yl]propan-1-one;3-[6-(3-morpholin-4-ylpropyl)-1H-benzimidazol-2-yl]-1H-indol-2-ol is sourced from PubChem (CID 161002322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).