tris[2-[(4Z)-4-[(6-chloro-7-fluoro-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyano-3-fluorophenyl)ethoxy]-hydroxyphosphanium

C63H37Cl3F6N12O10P+ — CID 176825699

IUPACtris[2-[(4Z)-4-[(6-chloro-7-fluoro-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyano-3-fluorophenyl)ethoxy]-hydroxyphosphanium
SMILESN#Cc1ccc(C(CO[P+](O)(OCC(c2ccc(C#N)c(F)c2)N2C(=O)N/C(=C\c3c[nH]c4c(F)c(Cl)ccc34)C2=O)OCC(c2ccc(C#N)c(F)c2)N2C(=O)N/C(=C\c3c[nH]c4c(F)c(Cl)ccc34)C2=O)N2C(=O)N/C(=C\c3c[nH]c4c(F)c(Cl)ccc34)C2=O)cc1F
InChIInChI=1S/C63H36Cl3F6N12O10P/c64-40-10-7-37-34(22-76-55(37)52(40)70)16-46-58(85)82(61(88)79-46)49(28-1-4-31(19-73)43(67)13-28)25-92-95(91,93-26-50(29-2-5-32(20-74)44(68)14-29)83-59(86)47(80-62(83)89)17-35-23-77-56-38(35)8-11-41(65)53(56)71)94-27-51(30-3-6-33(21-75)45(69)15-30)84-60(87)48(81-63(84)90)18-36-24-78-57-39(36)9-12-42(66)54(57)72/h1-18,22-24,49-51,91H,25-27H2,(H5-,76,77,78,79,80,81,85,86,87,88,89,90)/p+1
InChIKeyOXXFZRWDCWNALB-UHFFFAOYSA-O
MW1373.38 g/mol
LogP12.56
Rot. Bonds18

About tris[2-[(4Z)-4-[(6-chloro-7-fluoro-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyano-3-fluorophenyl)ethoxy]-hydroxyphosphanium

tris[2-[(4Z)-4-[(6-chloro-7-fluoro-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyano-3-fluorophenyl)ethoxy]-hydroxyphosphanium (PubChem CID 176825699) has the molecular formula C63H37Cl3F6N12O10P+ and a molecular weight of 1373.38 g/mol. Its IUPAC name is tris[2-[(4Z)-4-[(6-chloro-7-fluoro-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyano-3-fluorophenyl)ethoxy]-hydroxyphosphanium.

Molecular Properties

Compound Nametris[2-[(4Z)-4-[(6-chloro-7-fluoro-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyano-3-fluorophenyl)ethoxy]-hydroxyphosphanium
PubChem CID176825699
Molecular FormulaC63H37Cl3F6N12O10P+
Molecular Weight1373.38 g/mol
Exact Mass1371.15
IUPAC Nametris[2-[(4Z)-4-[(6-chloro-7-fluoro-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyano-3-fluorophenyl)ethoxy]-hydroxyphosphanium
SMILESN#Cc1ccc(C(CO[P+](O)(OCC(c2ccc(C#N)c(F)c2)N2C(=O)N/C(=C\c3c[nH]c4c(F)c(Cl)ccc34)C2=O)OCC(c2ccc(C#N)c(F)c2)N2C(=O)N/C(=C\c3c[nH]c4c(F)c(Cl)ccc34)C2=O)N2C(=O)N/C(=C\c3c[nH]c4c(F)c(Cl)ccc34)C2=O)cc1F
InChIInChI=1S/C63H36Cl3F6N12O10P/c64-40-10-7-37-34(22-76-55(37)52(40)70)16-46-58(85)82(61(88)79-46)49(28-1-4-31(19-73)43(67)13-28)25-92-95(91,93-26-50(29-2-5-32(20-74)44(68)14-29)83-59(86)47(80-62(83)89)17-35-23-77-56-38(35)8-11-41(65)53(56)71)94-27-51(30-3-6-33(21-75)45(69)15-30)84-60(87)48(81-63(84)90)18-36-24-78-57-39(36)9-12-42(66)54(57)72/h1-18,22-24,49-51,91H,25-27H2,(H5-,76,77,78,79,80,81,85,86,87,88,89,90)/p+1
InChIKeyOXXFZRWDCWNALB-UHFFFAOYSA-O
XLogP12.56
TPSA314.89 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001373.38
LogP ≤ 512.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tris[2-[(4Z)-4-[(6-chloro-7-fluoro-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyano-3-fluorophenyl)ethoxy]-hydroxyphosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-chloro-3-[(Z)-[1-[1-(4-cyano-3-fluorophenyl)-2-hydroxy-2-(2-hydroxyethylamino)ethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-7-fluoroindol-1-yl]phosphonic acid
CID 171619341
tris[2-[[2-[(4Z)-4-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(3,4-difluorophenyl)acetyl]amino]-3-hydroxypropoxy]-hydroxyphosphanium
CID 176825663
tris[[3-[[2-[(4Z)-4-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(3,4-difluorophenyl)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]oxy]-hydroxyphosphanium
CID 176825664
tris[[4-[[2-[(4Z)-4-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(3,4-difluorophenyl)acetyl]amino]-1-bicyclo[2.2.2]octanyl]oxy]-hydroxyphosphanium
CID 176825676
tris[[4-[[[2-[(4Z)-4-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(3,4-difluorophenyl)acetyl]amino]methyl]-1-bicyclo[2.2.2]octanyl]oxy]-hydroxyphosphanium
CID 176825718
tris[(2S)-2-[(4Z)-4-[(6-chloro-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyanophenyl)ethoxy]-hydroxyphosphanium
CID 176825636
tris[2-[(4Z)-4-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyanophenyl)ethoxy]-hydroxyphosphanium
CID 176825684
tris[2-[(4Z)-4-[(6-chloro-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyanophenyl)ethoxy]-hydroxyphosphanium
CID 176825693
tris[(2R)-2-[(4Z)-4-[(6-chloro-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyanophenyl)ethoxy]-hydroxyphosphanium
CID 176825708

Frequently Asked Questions

What is the IUPAC name of tris[2-[(4Z)-4-[(6-chloro-7-fluoro-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyano-3-fluorophenyl)ethoxy]-hydroxyphosphanium?
The IUPAC name of tris[2-[(4Z)-4-[(6-chloro-7-fluoro-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyano-3-fluorophenyl)ethoxy]-hydroxyphosphanium (CID 176825699) is tris[2-[(4Z)-4-[(6-chloro-7-fluoro-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyano-3-fluorophenyl)ethoxy]-hydroxyphosphanium.
What is the SMILES notation for tris[2-[(4Z)-4-[(6-chloro-7-fluoro-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyano-3-fluorophenyl)ethoxy]-hydroxyphosphanium?
The canonical SMILES for tris[2-[(4Z)-4-[(6-chloro-7-fluoro-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyano-3-fluorophenyl)ethoxy]-hydroxyphosphanium is N#Cc1ccc(C(CO[P+](O)(OCC(c2ccc(C#N)c(F)c2)N2C(=O)N/C(=C\c3c[nH]c4c(F)c(Cl)ccc34)C2=O)OCC(c2ccc(C#N)c(F)c2)N2C(=O)N/C(=C\c3c[nH]c4c(F)c(Cl)ccc34)C2=O)N2C(=O)N/C(=C\c3c[nH]c4c(F)c(Cl)ccc34)C2=O)cc1F.
What is the InChIKey of tris[2-[(4Z)-4-[(6-chloro-7-fluoro-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyano-3-fluorophenyl)ethoxy]-hydroxyphosphanium?
The InChIKey is OXXFZRWDCWNALB-UHFFFAOYSA-O. The full InChI is InChI=1S/C63H36Cl3F6N12O10P/c64-40-10-7-37-34(22-76-55(37)52(40)70)16-46-58(85)82(61(88)79-46)49(28-1-4-31(19-73)43(67)13-28)25-92-95(91,93-26-50(29-2-5-32(20-74)44(68)14-29)83-59(86)47(80-62(83)89)17-35-23-77-56-38(35)8-11-41(65)53(56)71)94-27-51(30-3-6-33(21-75)45(69)15-30)84-60(87)48(81-63(84)90)18-36-24-78-57-39(36)9-12-42(66)54(57)72/h1-18,22-24,49-51,91H,25-27H2,(H5-,76,77,78,79,80,81,85,86,87,88,89,90)/p+1.
What are the key properties of tris[2-[(4Z)-4-[(6-chloro-7-fluoro-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyano-3-fluorophenyl)ethoxy]-hydroxyphosphanium?
tris[2-[(4Z)-4-[(6-chloro-7-fluoro-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyano-3-fluorophenyl)ethoxy]-hydroxyphosphanium has a molecular weight of 1373.38 g/mol, XLogP of 12.56, 18 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2-[(4Z)-4-[(6-chloro-7-fluoro-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyano-3-fluorophenyl)ethoxy]-hydroxyphosphanium is sourced from PubChem (CID 176825699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).