2-[4-hydroxy-2-methyl-6-[5-[(4-methylpiperazin-1-yl)methyl]-1H-indol-2-yl]-4-(trifluoromethyl)hexan-2-yl]-4-phenylphenol

C34H40F3N3O2 — CID 143024449

IUPAC2-[4-hydroxy-2-methyl-6-[5-[(4-methylpiperazin-1-yl)methyl]-1H-indol-2-yl]-4-(trifluoromethyl)hexan-2-yl]-4-phenylphenol
SMILESCN1CCN(Cc2ccc3[nH]c(CCC(O)(CC(C)(C)c4cc(-c5ccccc5)ccc4O)C(F)(F)F)cc3c2)CC1
InChIInChI=1S/C34H40F3N3O2/c1-32(2,29-21-26(10-12-31(29)41)25-7-5-4-6-8-25)23-33(42,34(35,36)37)14-13-28-20-27-19-24(9-11-30(27)38-28)22-40-17-15-39(3)16-18-40/h4-12,19-21,38,41-42H,13-18,22-23H2,1-3H3
InChIKeyRTMXDVHSKNAOCJ-UHFFFAOYSA-N
MW579.71 g/mol
LogP6.88
Rot. Bonds9

About 2-[4-hydroxy-2-methyl-6-[5-[(4-methylpiperazin-1-yl)methyl]-1H-indol-2-yl]-4-(trifluoromethyl)hexan-2-yl]-4-phenylphenol

2-[4-hydroxy-2-methyl-6-[5-[(4-methylpiperazin-1-yl)methyl]-1H-indol-2-yl]-4-(trifluoromethyl)hexan-2-yl]-4-phenylphenol (PubChem CID 143024449) has the molecular formula C34H40F3N3O2 and a molecular weight of 579.71 g/mol. Its IUPAC name is 2-[4-hydroxy-2-methyl-6-[5-[(4-methylpiperazin-1-yl)methyl]-1H-indol-2-yl]-4-(trifluoromethyl)hexan-2-yl]-4-phenylphenol.

Molecular Properties

Compound Name2-[4-hydroxy-2-methyl-6-[5-[(4-methylpiperazin-1-yl)methyl]-1H-indol-2-yl]-4-(trifluoromethyl)hexan-2-yl]-4-phenylphenol
PubChem CID143024449
Molecular FormulaC34H40F3N3O2
Molecular Weight579.71 g/mol
Exact Mass579.31
IUPAC Name2-[4-hydroxy-2-methyl-6-[5-[(4-methylpiperazin-1-yl)methyl]-1H-indol-2-yl]-4-(trifluoromethyl)hexan-2-yl]-4-phenylphenol
SMILESCN1CCN(Cc2ccc3[nH]c(CCC(O)(CC(C)(C)c4cc(-c5ccccc5)ccc4O)C(F)(F)F)cc3c2)CC1
InChIInChI=1S/C34H40F3N3O2/c1-32(2,29-21-26(10-12-31(29)41)25-7-5-4-6-8-25)23-33(42,34(35,36)37)14-13-28-20-27-19-24(9-11-30(27)38-28)22-40-17-15-39(3)16-18-40/h4-12,19-21,38,41-42H,13-18,22-23H2,1-3H3
InChIKeyRTMXDVHSKNAOCJ-UHFFFAOYSA-N
XLogP6.88
TPSA62.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.71
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-phenyl-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[[5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]pentan-2-yl]cyclohexa-1,3-dien-1-ol
CID 143024452
2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-(morpholin-4-ylmethyl)-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-phenylphenol
CID 143024604
N-(2-hydroxy-5-phenylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 59627322
2-[[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoic acid
CID 58508844
1-methyl-4-[[4-(3-methylphenyl)phenyl]methyl]piperazine
CID 70325548
2-(4-benzyl-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl)-4-fluorophenol
CID 58959924
2-[[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoic acid;methanesulfonic acid
CID 87227174
4-pyridin-3-yl-2-(5,5,5-trifluoro-4-hydroxy-2,4-dimethylpentan-2-yl)phenol
CID 173105492
2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]benzenesulfonamide
CID 118723173
2,6-ditert-butyl-4-[(4-methylpiperazin-1-yl)methyl]phenol
CID 751703
5-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)benzoic acid
CID 117221627
1-methyl-4-[[3-(3-methylphenyl)phenyl]methyl]piperazine
CID 166864415

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-2-methyl-6-[5-[(4-methylpiperazin-1-yl)methyl]-1H-indol-2-yl]-4-(trifluoromethyl)hexan-2-yl]-4-phenylphenol?
The IUPAC name of 2-[4-hydroxy-2-methyl-6-[5-[(4-methylpiperazin-1-yl)methyl]-1H-indol-2-yl]-4-(trifluoromethyl)hexan-2-yl]-4-phenylphenol (CID 143024449) is 2-[4-hydroxy-2-methyl-6-[5-[(4-methylpiperazin-1-yl)methyl]-1H-indol-2-yl]-4-(trifluoromethyl)hexan-2-yl]-4-phenylphenol.
What is the SMILES notation for 2-[4-hydroxy-2-methyl-6-[5-[(4-methylpiperazin-1-yl)methyl]-1H-indol-2-yl]-4-(trifluoromethyl)hexan-2-yl]-4-phenylphenol?
The canonical SMILES for 2-[4-hydroxy-2-methyl-6-[5-[(4-methylpiperazin-1-yl)methyl]-1H-indol-2-yl]-4-(trifluoromethyl)hexan-2-yl]-4-phenylphenol is CN1CCN(Cc2ccc3[nH]c(CCC(O)(CC(C)(C)c4cc(-c5ccccc5)ccc4O)C(F)(F)F)cc3c2)CC1.
What is the InChIKey of 2-[4-hydroxy-2-methyl-6-[5-[(4-methylpiperazin-1-yl)methyl]-1H-indol-2-yl]-4-(trifluoromethyl)hexan-2-yl]-4-phenylphenol?
The InChIKey is RTMXDVHSKNAOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F3N3O2/c1-32(2,29-21-26(10-12-31(29)41)25-7-5-4-6-8-25)23-33(42,34(35,36)37)14-13-28-20-27-19-24(9-11-30(27)38-28)22-40-17-15-39(3)16-18-40/h4-12,19-21,38,41-42H,13-18,22-23H2,1-3H3.
What are the key properties of 2-[4-hydroxy-2-methyl-6-[5-[(4-methylpiperazin-1-yl)methyl]-1H-indol-2-yl]-4-(trifluoromethyl)hexan-2-yl]-4-phenylphenol?
2-[4-hydroxy-2-methyl-6-[5-[(4-methylpiperazin-1-yl)methyl]-1H-indol-2-yl]-4-(trifluoromethyl)hexan-2-yl]-4-phenylphenol has a molecular weight of 579.71 g/mol, XLogP of 6.88, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-2-methyl-6-[5-[(4-methylpiperazin-1-yl)methyl]-1H-indol-2-yl]-4-(trifluoromethyl)hexan-2-yl]-4-phenylphenol is sourced from PubChem (CID 143024449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).