methyl 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate

C21H24N4O2 — CID 11501462

IUPACmethyl 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCOC(=O)c1c[nH]c2ncc(-c3ccc(CN4CCN(C)CC4)cc3)cc12
InChIInChI=1S/C21H24N4O2/c1-24-7-9-25(10-8-24)14-15-3-5-16(6-4-15)17-11-18-19(21(26)27-2)13-23-20(18)22-12-17/h3-6,11-13H,7-10,14H2,1-2H3,(H,22,23)
InChIKeyYIXPNXNGBUFBFA-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.76
Rot. Bonds4

About methyl 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate

methyl 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate (PubChem CID 11501462) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is methyl 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
PubChem CID11501462
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Namemethyl 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCOC(=O)c1c[nH]c2ncc(-c3ccc(CN4CCN(C)CC4)cc3)cc12
InChIInChI=1S/C21H24N4O2/c1-24-7-9-25(10-8-24)14-15-3-5-16(6-4-15)17-11-18-19(21(26)27-2)13-23-20(18)22-12-17/h3-6,11-13H,7-10,14H2,1-2H3,(H,22,23)
InChIKeyYIXPNXNGBUFBFA-UHFFFAOYSA-N
XLogP2.76
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate (CID 11501462) is methyl 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate is COC(=O)c1c[nH]c2ncc(-c3ccc(CN4CCN(C)CC4)cc3)cc12.
What is the InChIKey of methyl 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The InChIKey is YIXPNXNGBUFBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-24-7-9-25(10-8-24)14-15-3-5-16(6-4-15)17-11-18-19(21(26)27-2)13-23-20(18)22-12-17/h3-6,11-13H,7-10,14H2,1-2H3,(H,22,23).
What are the key properties of methyl 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
methyl 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate has a molecular weight of 364.45 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 11501462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).