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

C72H61Cl3F6N12O16P+ — CID 176825663

About 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

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 (PubChem CID 176825663) has the molecular formula C72H61Cl3F6N12O16P+ and a molecular weight of 1601.67 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 176825663
• Molecular Formula: C72H61Cl3F6N12O16P+
• Molecular Weight: 1601.67 g/mol
• Exact Mass: 1599.30
• IUPAC Name: 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
• SMILES: Cc1c(Cl)ccc2c(/C=C3\NC(=O)N(C(C(=O)NC(CO)CO[P+](O)(OCC(CO)NC(=O)C(c4ccc(F)c(F)c4)N4C(=O)N/C(=C\c5c[nH]c6c(C)c(Cl)ccc56)C4=O)OCC(CO)NC(=O)C(c4ccc(F)c(F)c4)N4C(=O)N/C(=C\c5c[nH]c6c(C)c(Cl)ccc56)C4=O)c4ccc(F)c(F)c4)C3=O)c[nH]c12
• InChI: InChI=1S/C72H60Cl3F6N12O16P/c1-31-46(73)10-7-43-37(22-82-58(31)43)19-55-67(100)91(70(103)88-55)61(34-4-13-49(76)52(79)16-34)64(97)85-40(25-94)28-107-110(106,108-29-41(26-95)86-65(98)62(35-5-14-50(77)53(80)17-35)92-68(101)56(89-71(92)104)20-38-23-83-59-32(2)47(74)11-8-44(38)59)109-30-42(27-96)87-66(99)63(36-6-15-51(78)54(81)18-36)93-69(102)57(90-72(93)105)21-39-24-84-60-33(3)48(75)12-9-45(39)60/h4-24,40-42,61-63,94-96,106H,25-30H2,1-3H3,(H8-,82,83,84,85,86,87,88,89,90,97,98,99,100,101,102,103,104,105)/p+1
• InChIKey: XFBJFUZMNGMRJE-UHFFFAOYSA-O
• XLogP: 9.30
• TPSA: 391.51 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1601.67
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	16

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1c(Cl)ccc2c(/C=C3\NC(=O)N(C(C(=O)NC(CO)CO[P+](O)(OCC(CO)NC(=O)C(c4ccc(F)c(F)c4)N4C(=O)N/C(=C\c5c[nH]c6c(C)c(Cl)ccc56)C4=O)OCC(CO)NC(=O)C(c4ccc(F)c(F)c4)N4C(=O)N/C(=C\c5c[nH]c6c(C)c(Cl)ccc56)C4=O)c4ccc(F)c(F)c4)C3=O)c[nH]c12.

What is the InChIKey of 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?

The InChIKey is XFBJFUZMNGMRJE-UHFFFAOYSA-O. The full InChI is InChI=1S/C72H60Cl3F6N12O16P/c1-31-46(73)10-7-43-37(22-82-58(31)43)19-55-67(100)91(70(103)88-55)61(34-4-13-49(76)52(79)16-34)64(97)85-40(25-94)28-107-110(106,108-29-41(26-95)86-65(98)62(35-5-14-50(77)53(80)17-35)92-68(101)56(89-71(92)104)20-38-23-83-59-32(2)47(74)11-8-44(38)59)109-30-42(27-96)87-66(99)63(36-6-15-51(78)54(81)18-36)93-69(102)57(90-72(93)105)21-39-24-84-60-33(3)48(75)12-9-45(39)60/h4-24,40-42,61-63,94-96,106H,25-30H2,1-3H3,(H8-,82,83,84,85,86,87,88,89,90,97,98,99,100,101,102,103,104,105)/p+1.

What are the key properties of 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?

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 has a molecular weight of 1601.67 g/mol, XLogP of 9.30, 27 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 176825663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).