3-(7-fluoro-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine

C27H26FN5 — CID 54765176

IUPAC3-(7-fluoro-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5cc(F)c6[nH]ccc6c5)c4c3)cc2)CC1
InChIInChI=1S/C27H26FN5/c1-32-8-10-33(11-9-32)17-18-2-4-19(5-3-18)22-13-23-24(16-31-27(23)30-15-22)21-12-20-6-7-29-26(20)25(28)14-21/h2-7,12-16,29H,8-11,17H2,1H3,(H,30,31)
InChIKeyFOMNDRQIWIRGSL-UHFFFAOYSA-N
MW439.54 g/mol
LogP5.26
Rot. Bonds4

About 3-(7-fluoro-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine

3-(7-fluoro-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 54765176) has the molecular formula C27H26FN5 and a molecular weight of 439.54 g/mol. Its IUPAC name is 3-(7-fluoro-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(7-fluoro-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID54765176
Molecular FormulaC27H26FN5
Molecular Weight439.54 g/mol
Exact Mass439.22
IUPAC Name3-(7-fluoro-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5cc(F)c6[nH]ccc6c5)c4c3)cc2)CC1
InChIInChI=1S/C27H26FN5/c1-32-8-10-33(11-9-32)17-18-2-4-19(5-3-18)22-13-23-24(16-31-27(23)30-15-22)21-12-20-6-7-29-26(20)25(28)14-21/h2-7,12-16,29H,8-11,17H2,1H3,(H,30,31)
InChIKeyFOMNDRQIWIRGSL-UHFFFAOYSA-N
XLogP5.26
TPSA50.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(7-fluoro-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(7-fluoro-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine (CID 54765176) is 3-(7-fluoro-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(7-fluoro-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(7-fluoro-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine is CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5cc(F)c6[nH]ccc6c5)c4c3)cc2)CC1.
What is the InChIKey of 3-(7-fluoro-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is FOMNDRQIWIRGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5/c1-32-8-10-33(11-9-32)17-18-2-4-19(5-3-18)22-13-23-24(16-31-27(23)30-15-22)21-12-20-6-7-29-26(20)25(28)14-21/h2-7,12-16,29H,8-11,17H2,1H3,(H,30,31).
What are the key properties of 3-(7-fluoro-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine?
3-(7-fluoro-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 439.54 g/mol, XLogP of 5.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-fluoro-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 54765176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).