3-(2-fluorophenyl)-5-methoxy-3-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrolo[2,3-b]pyridin-2-one

C22H27FN4O2 — CID 67023741

IUPAC3-(2-fluorophenyl)-5-methoxy-3-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrolo[2,3-b]pyridin-2-one
SMILESCOc1cnc2c(c1)C(CCCN1CCN(C)CC1)(c1ccccc1F)C(=O)N2
InChIInChI=1S/C22H27FN4O2/c1-26-10-12-27(13-11-26)9-5-8-22(17-6-3-4-7-19(17)23)18-14-16(29-2)15-24-20(18)25-21(22)28/h3-4,6-7,14-15H,5,8-13H2,1-2H3,(H,24,25,28)
InChIKeyDUGHEDVZTDATQM-UHFFFAOYSA-N
MW398.48 g/mol
LogP2.50
Rot. Bonds6

About 3-(2-fluorophenyl)-5-methoxy-3-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrolo[2,3-b]pyridin-2-one

3-(2-fluorophenyl)-5-methoxy-3-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrolo[2,3-b]pyridin-2-one (PubChem CID 67023741) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-5-methoxy-3-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-5-methoxy-3-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrolo[2,3-b]pyridin-2-one
PubChem CID67023741
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC Name3-(2-fluorophenyl)-5-methoxy-3-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrolo[2,3-b]pyridin-2-one
SMILESCOc1cnc2c(c1)C(CCCN1CCN(C)CC1)(c1ccccc1F)C(=O)N2
InChIInChI=1S/C22H27FN4O2/c1-26-10-12-27(13-11-26)9-5-8-22(17-6-3-4-7-19(17)23)18-14-16(29-2)15-24-20(18)25-21(22)28/h3-4,6-7,14-15H,5,8-13H2,1-2H3,(H,24,25,28)
InChIKeyDUGHEDVZTDATQM-UHFFFAOYSA-N
XLogP2.50
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-5-methoxy-3-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrolo[2,3-b]pyridin-2-one?
The IUPAC name of 3-(2-fluorophenyl)-5-methoxy-3-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrolo[2,3-b]pyridin-2-one (CID 67023741) is 3-(2-fluorophenyl)-5-methoxy-3-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrolo[2,3-b]pyridin-2-one.
What is the SMILES notation for 3-(2-fluorophenyl)-5-methoxy-3-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrolo[2,3-b]pyridin-2-one?
The canonical SMILES for 3-(2-fluorophenyl)-5-methoxy-3-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrolo[2,3-b]pyridin-2-one is COc1cnc2c(c1)C(CCCN1CCN(C)CC1)(c1ccccc1F)C(=O)N2.
What is the InChIKey of 3-(2-fluorophenyl)-5-methoxy-3-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrolo[2,3-b]pyridin-2-one?
The InChIKey is DUGHEDVZTDATQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O2/c1-26-10-12-27(13-11-26)9-5-8-22(17-6-3-4-7-19(17)23)18-14-16(29-2)15-24-20(18)25-21(22)28/h3-4,6-7,14-15H,5,8-13H2,1-2H3,(H,24,25,28).
What are the key properties of 3-(2-fluorophenyl)-5-methoxy-3-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrolo[2,3-b]pyridin-2-one?
3-(2-fluorophenyl)-5-methoxy-3-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrolo[2,3-b]pyridin-2-one has a molecular weight of 398.48 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-5-methoxy-3-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 67023741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).