2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-3-piperazin-1-yl-4-propylpyrrolo[2,3-b]pyridine

C28H31FN4 — CID 141318023

IUPAC2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-3-piperazin-1-yl-4-propylpyrrolo[2,3-b]pyridine
SMILESCCCc1ccnc2c1c(N1CCNCC1)c(Cc1cccc(F)c1C)n2-c1ccccc1
InChIInChI=1S/C28H31FN4/c1-3-8-21-13-14-31-28-26(21)27(32-17-15-30-16-18-32)25(33(28)23-10-5-4-6-11-23)19-22-9-7-12-24(29)20(22)2/h4-7,9-14,30H,3,8,15-19H2,1-2H3
InChIKeyHDKNHJWFBPBTDO-UHFFFAOYSA-N
MW442.58 g/mol
LogP5.43
Rot. Bonds6

About 2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-3-piperazin-1-yl-4-propylpyrrolo[2,3-b]pyridine

2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-3-piperazin-1-yl-4-propylpyrrolo[2,3-b]pyridine (PubChem CID 141318023) has the molecular formula C28H31FN4 and a molecular weight of 442.58 g/mol. Its IUPAC name is 2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-3-piperazin-1-yl-4-propylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-3-piperazin-1-yl-4-propylpyrrolo[2,3-b]pyridine
PubChem CID141318023
Molecular FormulaC28H31FN4
Molecular Weight442.58 g/mol
Exact Mass442.25
IUPAC Name2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-3-piperazin-1-yl-4-propylpyrrolo[2,3-b]pyridine
SMILESCCCc1ccnc2c1c(N1CCNCC1)c(Cc1cccc(F)c1C)n2-c1ccccc1
InChIInChI=1S/C28H31FN4/c1-3-8-21-13-14-31-28-26(21)27(32-17-15-30-16-18-32)25(33(28)23-10-5-4-6-11-23)19-22-9-7-12-24(29)20(22)2/h4-7,9-14,30H,3,8,15-19H2,1-2H3
InChIKeyHDKNHJWFBPBTDO-UHFFFAOYSA-N
XLogP5.43
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-3-piperazin-1-yl-4-propylpyrrolo[2,3-b]pyridine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-3-piperazin-1-yl-4-propylpyrrolo[2,3-b]pyridine?
The IUPAC name of 2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-3-piperazin-1-yl-4-propylpyrrolo[2,3-b]pyridine (CID 141318023) is 2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-3-piperazin-1-yl-4-propylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-3-piperazin-1-yl-4-propylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-3-piperazin-1-yl-4-propylpyrrolo[2,3-b]pyridine is CCCc1ccnc2c1c(N1CCNCC1)c(Cc1cccc(F)c1C)n2-c1ccccc1.
What is the InChIKey of 2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-3-piperazin-1-yl-4-propylpyrrolo[2,3-b]pyridine?
The InChIKey is HDKNHJWFBPBTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4/c1-3-8-21-13-14-31-28-26(21)27(32-17-15-30-16-18-32)25(33(28)23-10-5-4-6-11-23)19-22-9-7-12-24(29)20(22)2/h4-7,9-14,30H,3,8,15-19H2,1-2H3.
What are the key properties of 2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-3-piperazin-1-yl-4-propylpyrrolo[2,3-b]pyridine?
2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-3-piperazin-1-yl-4-propylpyrrolo[2,3-b]pyridine has a molecular weight of 442.58 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-3-piperazin-1-yl-4-propylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 141318023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).