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

C28H32N4O2 — CID 58087589

IUPAC3-[[3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(Cc2c[nH]c3ncccc23)ccc1OCc1ccc(CN2CCN(C)CC2)cc1
InChIInChI=1S/C28H32N4O2/c1-31-12-14-32(15-13-31)19-21-5-7-22(8-6-21)20-34-26-10-9-23(17-27(26)33-2)16-24-18-30-28-25(24)4-3-11-29-28/h3-11,17-18H,12-16,19-20H2,1-2H3,(H,29,30)
InChIKeyBFXKQNZGVIYTSA-UHFFFAOYSA-N
MW456.59 g/mol
LogP4.49
Rot. Bonds8

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

3-[[3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 58087589) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 3-[[3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[[3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID58087589
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC Name3-[[3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(Cc2c[nH]c3ncccc23)ccc1OCc1ccc(CN2CCN(C)CC2)cc1
InChIInChI=1S/C28H32N4O2/c1-31-12-14-32(15-13-31)19-21-5-7-22(8-6-21)20-34-26-10-9-23(17-27(26)33-2)16-24-18-30-28-25(24)4-3-11-29-28/h3-11,17-18H,12-16,19-20H2,1-2H3,(H,29,30)
InChIKeyBFXKQNZGVIYTSA-UHFFFAOYSA-N
XLogP4.49
TPSA53.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[[3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine (CID 58087589) is 3-[[3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[[3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[[3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine is COc1cc(Cc2c[nH]c3ncccc23)ccc1OCc1ccc(CN2CCN(C)CC2)cc1.
What is the InChIKey of 3-[[3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is BFXKQNZGVIYTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-31-12-14-32(15-13-31)19-21-5-7-22(8-6-21)20-34-26-10-9-23(17-27(26)33-2)16-24-18-30-28-25(24)4-3-11-29-28/h3-11,17-18H,12-16,19-20H2,1-2H3,(H,29,30).
What are the key properties of 3-[[3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
3-[[3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 456.59 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 58087589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).