[3-[[6-chloro-5-[4-(1-methylindol-5-yl)phenyl]-1H-benzimidazol-2-yl]oxy]phenyl]phosphonic acid

C28H21ClN3O4P — CID 46195100

IUPAC[3-[[6-chloro-5-[4-(1-methylindol-5-yl)phenyl]-1H-benzimidazol-2-yl]oxy]phenyl]phosphonic acid
SMILESCn1ccc2cc(-c3ccc(-c4cc5nc(Oc6cccc(P(=O)(O)O)c6)[nH]c5cc4Cl)cc3)ccc21
InChIInChI=1S/C28H21ClN3O4P/c1-32-12-11-20-13-19(9-10-27(20)32)17-5-7-18(8-6-17)23-15-25-26(16-24(23)29)31-28(30-25)36-21-3-2-4-22(14-21)37(33,34)35/h2-16H,1H3,(H,30,31)(H2,33,34,35)
InChIKeyYEADMPVTMAVXEG-UHFFFAOYSA-N
MW529.92 g/mol
LogP6.64
Rot. Bonds5

About [3-[[6-chloro-5-[4-(1-methylindol-5-yl)phenyl]-1H-benzimidazol-2-yl]oxy]phenyl]phosphonic acid

[3-[[6-chloro-5-[4-(1-methylindol-5-yl)phenyl]-1H-benzimidazol-2-yl]oxy]phenyl]phosphonic acid (PubChem CID 46195100) has the molecular formula C28H21ClN3O4P and a molecular weight of 529.92 g/mol. Its IUPAC name is [3-[[6-chloro-5-[4-(1-methylindol-5-yl)phenyl]-1H-benzimidazol-2-yl]oxy]phenyl]phosphonic acid.

Molecular Properties

Compound Name[3-[[6-chloro-5-[4-(1-methylindol-5-yl)phenyl]-1H-benzimidazol-2-yl]oxy]phenyl]phosphonic acid
PubChem CID46195100
Molecular FormulaC28H21ClN3O4P
Molecular Weight529.92 g/mol
Exact Mass529.10
IUPAC Name[3-[[6-chloro-5-[4-(1-methylindol-5-yl)phenyl]-1H-benzimidazol-2-yl]oxy]phenyl]phosphonic acid
SMILESCn1ccc2cc(-c3ccc(-c4cc5nc(Oc6cccc(P(=O)(O)O)c6)[nH]c5cc4Cl)cc3)ccc21
InChIInChI=1S/C28H21ClN3O4P/c1-32-12-11-20-13-19(9-10-27(20)32)17-5-7-18(8-6-17)23-15-25-26(16-24(23)29)31-28(30-25)36-21-3-2-4-22(14-21)37(33,34)35/h2-16H,1H3,(H,30,31)(H2,33,34,35)
InChIKeyYEADMPVTMAVXEG-UHFFFAOYSA-N
XLogP6.64
TPSA100.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.92
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[6-chloro-5-[4-(1-methylindol-5-yl)phenyl]-1H-benzimidazol-2-yl]oxy]phenyl]phosphonic acid?
The IUPAC name of [3-[[6-chloro-5-[4-(1-methylindol-5-yl)phenyl]-1H-benzimidazol-2-yl]oxy]phenyl]phosphonic acid (CID 46195100) is [3-[[6-chloro-5-[4-(1-methylindol-5-yl)phenyl]-1H-benzimidazol-2-yl]oxy]phenyl]phosphonic acid.
What is the SMILES notation for [3-[[6-chloro-5-[4-(1-methylindol-5-yl)phenyl]-1H-benzimidazol-2-yl]oxy]phenyl]phosphonic acid?
The canonical SMILES for [3-[[6-chloro-5-[4-(1-methylindol-5-yl)phenyl]-1H-benzimidazol-2-yl]oxy]phenyl]phosphonic acid is Cn1ccc2cc(-c3ccc(-c4cc5nc(Oc6cccc(P(=O)(O)O)c6)[nH]c5cc4Cl)cc3)ccc21.
What is the InChIKey of [3-[[6-chloro-5-[4-(1-methylindol-5-yl)phenyl]-1H-benzimidazol-2-yl]oxy]phenyl]phosphonic acid?
The InChIKey is YEADMPVTMAVXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN3O4P/c1-32-12-11-20-13-19(9-10-27(20)32)17-5-7-18(8-6-17)23-15-25-26(16-24(23)29)31-28(30-25)36-21-3-2-4-22(14-21)37(33,34)35/h2-16H,1H3,(H,30,31)(H2,33,34,35).
What are the key properties of [3-[[6-chloro-5-[4-(1-methylindol-5-yl)phenyl]-1H-benzimidazol-2-yl]oxy]phenyl]phosphonic acid?
[3-[[6-chloro-5-[4-(1-methylindol-5-yl)phenyl]-1H-benzimidazol-2-yl]oxy]phenyl]phosphonic acid has a molecular weight of 529.92 g/mol, XLogP of 6.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[6-chloro-5-[4-(1-methylindol-5-yl)phenyl]-1H-benzimidazol-2-yl]oxy]phenyl]phosphonic acid is sourced from PubChem (CID 46195100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).