2-hydroxy-2-[2-(1H-indol-6-yl)-3-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]phenyl]-1-phenylethanone

C36H33N3O2 — CID 122688660

IUPAC2-hydroxy-2-[2-(1H-indol-6-yl)-3-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]phenyl]-1-phenylethanone
SMILESCN1CCN(Cc2ccc(C#Cc3cccc(C(O)C(=O)c4ccccc4)c3-c3ccc4cc[nH]c4c3)cc2)CC1
InChIInChI=1S/C36H33N3O2/c1-38-20-22-39(23-21-38)25-27-12-10-26(11-13-27)14-15-29-8-5-9-32(36(41)35(40)30-6-3-2-4-7-30)34(29)31-17-16-28-18-19-37-33(28)24-31/h2-13,16-19,24,36-37,41H,20-23,25H2,1H3
InChIKeyLKXTVPPKKQXSGB-UHFFFAOYSA-N
MW539.68 g/mol
LogP5.90
Rot. Bonds6

About 2-hydroxy-2-[2-(1H-indol-6-yl)-3-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]phenyl]-1-phenylethanone

2-hydroxy-2-[2-(1H-indol-6-yl)-3-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]phenyl]-1-phenylethanone (PubChem CID 122688660) has the molecular formula C36H33N3O2 and a molecular weight of 539.68 g/mol. Its IUPAC name is 2-hydroxy-2-[2-(1H-indol-6-yl)-3-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]phenyl]-1-phenylethanone.

Molecular Properties

Compound Name2-hydroxy-2-[2-(1H-indol-6-yl)-3-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]phenyl]-1-phenylethanone
PubChem CID122688660
Molecular FormulaC36H33N3O2
Molecular Weight539.68 g/mol
Exact Mass539.26
IUPAC Name2-hydroxy-2-[2-(1H-indol-6-yl)-3-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]phenyl]-1-phenylethanone
SMILESCN1CCN(Cc2ccc(C#Cc3cccc(C(O)C(=O)c4ccccc4)c3-c3ccc4cc[nH]c4c3)cc2)CC1
InChIInChI=1S/C36H33N3O2/c1-38-20-22-39(23-21-38)25-27-12-10-26(11-13-27)14-15-29-8-5-9-32(36(41)35(40)30-6-3-2-4-7-30)34(29)31-17-16-28-18-19-37-33(28)24-31/h2-13,16-19,24,36-37,41H,20-23,25H2,1H3
InChIKeyLKXTVPPKKQXSGB-UHFFFAOYSA-N
XLogP5.90
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.68
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[2-(1H-indol-6-yl)-3-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]phenyl]-1-phenylethanone?
The IUPAC name of 2-hydroxy-2-[2-(1H-indol-6-yl)-3-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]phenyl]-1-phenylethanone (CID 122688660) is 2-hydroxy-2-[2-(1H-indol-6-yl)-3-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]phenyl]-1-phenylethanone.
What is the SMILES notation for 2-hydroxy-2-[2-(1H-indol-6-yl)-3-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]phenyl]-1-phenylethanone?
The canonical SMILES for 2-hydroxy-2-[2-(1H-indol-6-yl)-3-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]phenyl]-1-phenylethanone is CN1CCN(Cc2ccc(C#Cc3cccc(C(O)C(=O)c4ccccc4)c3-c3ccc4cc[nH]c4c3)cc2)CC1.
What is the InChIKey of 2-hydroxy-2-[2-(1H-indol-6-yl)-3-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]phenyl]-1-phenylethanone?
The InChIKey is LKXTVPPKKQXSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N3O2/c1-38-20-22-39(23-21-38)25-27-12-10-26(11-13-27)14-15-29-8-5-9-32(36(41)35(40)30-6-3-2-4-7-30)34(29)31-17-16-28-18-19-37-33(28)24-31/h2-13,16-19,24,36-37,41H,20-23,25H2,1H3.
What are the key properties of 2-hydroxy-2-[2-(1H-indol-6-yl)-3-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]phenyl]-1-phenylethanone?
2-hydroxy-2-[2-(1H-indol-6-yl)-3-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]phenyl]-1-phenylethanone has a molecular weight of 539.68 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[2-(1H-indol-6-yl)-3-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]phenyl]-1-phenylethanone is sourced from PubChem (CID 122688660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).