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

C29H28N4 — CID 162649060

IUPAC5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-naphthalen-1-yl-1H-pyrrolo[2,3-b]pyridine
SMILESCN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5cccc6ccccc56)c4c3)cc2)CC1
InChIInChI=1S/C29H28N4/c1-32-13-15-33(16-14-32)20-21-9-11-22(12-10-21)24-17-27-28(19-31-29(27)30-18-24)26-8-4-6-23-5-2-3-7-25(23)26/h2-12,17-19H,13-16,20H2,1H3,(H,30,31)
InChIKeyLJMKJIVHARDBTI-UHFFFAOYSA-N
MW432.57 g/mol
LogP5.80
Rot. Bonds4

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

5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-naphthalen-1-yl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 162649060) has the molecular formula C29H28N4 and a molecular weight of 432.57 g/mol. Its IUPAC name is 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-naphthalen-1-yl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-naphthalen-1-yl-1H-pyrrolo[2,3-b]pyridine
PubChem CID162649060
Molecular FormulaC29H28N4
Molecular Weight432.57 g/mol
Exact Mass432.23
IUPAC Name5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-naphthalen-1-yl-1H-pyrrolo[2,3-b]pyridine
SMILESCN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5cccc6ccccc56)c4c3)cc2)CC1
InChIInChI=1S/C29H28N4/c1-32-13-15-33(16-14-32)20-21-9-11-22(12-10-21)24-17-27-28(19-31-29(27)30-18-24)26-8-4-6-23-5-2-3-7-25(23)26/h2-12,17-19H,13-16,20H2,1H3,(H,30,31)
InChIKeyLJMKJIVHARDBTI-UHFFFAOYSA-N
XLogP5.80
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.57
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-naphthalen-1-yl-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-naphthalen-1-yl-1H-pyrrolo[2,3-b]pyridine (CID 162649060) is 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-naphthalen-1-yl-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-naphthalen-1-yl-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-naphthalen-1-yl-1H-pyrrolo[2,3-b]pyridine is CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5cccc6ccccc56)c4c3)cc2)CC1.
What is the InChIKey of 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-naphthalen-1-yl-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is LJMKJIVHARDBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4/c1-32-13-15-33(16-14-32)20-21-9-11-22(12-10-21)24-17-27-28(19-31-29(27)30-18-24)26-8-4-6-23-5-2-3-7-25(23)26/h2-12,17-19H,13-16,20H2,1H3,(H,30,31).
What are the key properties of 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-naphthalen-1-yl-1H-pyrrolo[2,3-b]pyridine?
5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-naphthalen-1-yl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 432.57 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-naphthalen-1-yl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 162649060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).