methyl 1-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-[1]benzofuro[3,2-b]pyrrole-2-carboxylate

C20H25N3O4 — CID 4296442

IUPACmethyl 1-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-[1]benzofuro[3,2-b]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc2oc3ccccc3c2n1CC(O)CN1CCN(C)CC1
InChIInChI=1S/C20H25N3O4/c1-21-7-9-22(10-8-21)12-14(24)13-23-16(20(25)26-2)11-18-19(23)15-5-3-4-6-17(15)27-18/h3-6,11,14,24H,7-10,12-13H2,1-2H3
InChIKeyUIENJSLFIPQCGC-UHFFFAOYSA-N
MW371.44 g/mol
LogP1.78
Rot. Bonds5

About methyl 1-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-[1]benzofuro[3,2-b]pyrrole-2-carboxylate

methyl 1-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-[1]benzofuro[3,2-b]pyrrole-2-carboxylate (PubChem CID 4296442) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is methyl 1-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-[1]benzofuro[3,2-b]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-[1]benzofuro[3,2-b]pyrrole-2-carboxylate
PubChem CID4296442
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Namemethyl 1-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-[1]benzofuro[3,2-b]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc2oc3ccccc3c2n1CC(O)CN1CCN(C)CC1
InChIInChI=1S/C20H25N3O4/c1-21-7-9-22(10-8-21)12-14(24)13-23-16(20(25)26-2)11-18-19(23)15-5-3-4-6-17(15)27-18/h3-6,11,14,24H,7-10,12-13H2,1-2H3
InChIKeyUIENJSLFIPQCGC-UHFFFAOYSA-N
XLogP1.78
TPSA71.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 1-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-[1]benzofuro[3,2-b]pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 1-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]-[1]benzofuro[3,2-b]pyrrole-2-carboxylate
CID 92844176
methyl 4-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]-2,3-dimethylfuro[3,2-b]pyrrole-5-carboxylate
CID 92844056
methyl 4-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl)-2,3-dimethylfuro[3,2-b]pyrrole-5-carboxylate
CID 4133435
N-(3-methoxypropyl)-1-methyl-[1]benzofuro[3,2-b]pyrrole-2-carboxamide
CID 20893916
(2R)-1-(2,3-diphenylbenzo[g]indol-1-yl)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 28566412
6-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]indeno[1,2-c]isoquinoline-5,11-dione
CID 127254868
2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylic acid
CID 62273770
(2R)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 30726611
methyl 4-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-hydroxypropoxy]benzoate
CID 55470076
1-(4-methylpiperazin-1-yl)-3-phenylpropan-2-ol
CID 59799485
(2R)-1-(4-benzylpiperazin-1-yl)-3-(2,3-dimethylindol-1-yl)propan-2-ol;oxalic acid
CID 21235149
1-(5-fluoro-2,3-dimethylindol-1-yl)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 17028209

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-[1]benzofuro[3,2-b]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-[1]benzofuro[3,2-b]pyrrole-2-carboxylate (CID 4296442) is methyl 1-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-[1]benzofuro[3,2-b]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-[1]benzofuro[3,2-b]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-[1]benzofuro[3,2-b]pyrrole-2-carboxylate is COC(=O)c1cc2oc3ccccc3c2n1CC(O)CN1CCN(C)CC1.
What is the InChIKey of methyl 1-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-[1]benzofuro[3,2-b]pyrrole-2-carboxylate?
The InChIKey is UIENJSLFIPQCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-21-7-9-22(10-8-21)12-14(24)13-23-16(20(25)26-2)11-18-19(23)15-5-3-4-6-17(15)27-18/h3-6,11,14,24H,7-10,12-13H2,1-2H3.
What are the key properties of methyl 1-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-[1]benzofuro[3,2-b]pyrrole-2-carboxylate?
methyl 1-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-[1]benzofuro[3,2-b]pyrrole-2-carboxylate has a molecular weight of 371.44 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-[1]benzofuro[3,2-b]pyrrole-2-carboxylate is sourced from PubChem (CID 4296442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).