5-[6-[(4-methylpiperazin-1-yl)methyl]-3-phenyl-1H-indol-2-yl]-3-pyridin-4-yl-1H-pyridazin-6-one

C29H28N6O — CID 135961854

IUPAC5-[6-[(4-methylpiperazin-1-yl)methyl]-3-phenyl-1H-indol-2-yl]-3-pyridin-4-yl-1H-pyridazin-6-one
SMILESCN1CCN(Cc2ccc3c(-c4ccccc4)c(-c4cc(-c5ccncc5)n[nH]c4=O)[nH]c3c2)CC1
InChIInChI=1S/C29H28N6O/c1-34-13-15-35(16-14-34)19-20-7-8-23-26(17-20)31-28(27(23)22-5-3-2-4-6-22)24-18-25(32-33-29(24)36)21-9-11-30-12-10-21/h2-12,17-18,31H,13-16,19H2,1H3,(H,33,36)
InChIKeyBECTYVAKYCFXTH-UHFFFAOYSA-N
MW476.58 g/mol
LogP4.39
Rot. Bonds5

About 5-[6-[(4-methylpiperazin-1-yl)methyl]-3-phenyl-1H-indol-2-yl]-3-pyridin-4-yl-1H-pyridazin-6-one

5-[6-[(4-methylpiperazin-1-yl)methyl]-3-phenyl-1H-indol-2-yl]-3-pyridin-4-yl-1H-pyridazin-6-one (PubChem CID 135961854) has the molecular formula C29H28N6O and a molecular weight of 476.58 g/mol. Its IUPAC name is 5-[6-[(4-methylpiperazin-1-yl)methyl]-3-phenyl-1H-indol-2-yl]-3-pyridin-4-yl-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-[6-[(4-methylpiperazin-1-yl)methyl]-3-phenyl-1H-indol-2-yl]-3-pyridin-4-yl-1H-pyridazin-6-one
PubChem CID135961854
Molecular FormulaC29H28N6O
Molecular Weight476.58 g/mol
Exact Mass476.23
IUPAC Name5-[6-[(4-methylpiperazin-1-yl)methyl]-3-phenyl-1H-indol-2-yl]-3-pyridin-4-yl-1H-pyridazin-6-one
SMILESCN1CCN(Cc2ccc3c(-c4ccccc4)c(-c4cc(-c5ccncc5)n[nH]c4=O)[nH]c3c2)CC1
InChIInChI=1S/C29H28N6O/c1-34-13-15-35(16-14-34)19-20-7-8-23-26(17-20)31-28(27(23)22-5-3-2-4-6-22)24-18-25(32-33-29(24)36)21-9-11-30-12-10-21/h2-12,17-18,31H,13-16,19H2,1H3,(H,33,36)
InChIKeyBECTYVAKYCFXTH-UHFFFAOYSA-N
XLogP4.39
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[(4-methylpiperazin-1-yl)methyl]-3-phenyl-1H-indol-2-yl]-3-pyridin-4-yl-1H-pyridazin-6-one?
The IUPAC name of 5-[6-[(4-methylpiperazin-1-yl)methyl]-3-phenyl-1H-indol-2-yl]-3-pyridin-4-yl-1H-pyridazin-6-one (CID 135961854) is 5-[6-[(4-methylpiperazin-1-yl)methyl]-3-phenyl-1H-indol-2-yl]-3-pyridin-4-yl-1H-pyridazin-6-one.
What is the SMILES notation for 5-[6-[(4-methylpiperazin-1-yl)methyl]-3-phenyl-1H-indol-2-yl]-3-pyridin-4-yl-1H-pyridazin-6-one?
The canonical SMILES for 5-[6-[(4-methylpiperazin-1-yl)methyl]-3-phenyl-1H-indol-2-yl]-3-pyridin-4-yl-1H-pyridazin-6-one is CN1CCN(Cc2ccc3c(-c4ccccc4)c(-c4cc(-c5ccncc5)n[nH]c4=O)[nH]c3c2)CC1.
What is the InChIKey of 5-[6-[(4-methylpiperazin-1-yl)methyl]-3-phenyl-1H-indol-2-yl]-3-pyridin-4-yl-1H-pyridazin-6-one?
The InChIKey is BECTYVAKYCFXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O/c1-34-13-15-35(16-14-34)19-20-7-8-23-26(17-20)31-28(27(23)22-5-3-2-4-6-22)24-18-25(32-33-29(24)36)21-9-11-30-12-10-21/h2-12,17-18,31H,13-16,19H2,1H3,(H,33,36).
What are the key properties of 5-[6-[(4-methylpiperazin-1-yl)methyl]-3-phenyl-1H-indol-2-yl]-3-pyridin-4-yl-1H-pyridazin-6-one?
5-[6-[(4-methylpiperazin-1-yl)methyl]-3-phenyl-1H-indol-2-yl]-3-pyridin-4-yl-1H-pyridazin-6-one has a molecular weight of 476.58 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(4-methylpiperazin-1-yl)methyl]-3-phenyl-1H-indol-2-yl]-3-pyridin-4-yl-1H-pyridazin-6-one is sourced from PubChem (CID 135961854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).