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

C22H17ClN3O4P — CID 45273893

IUPAC[3-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]phenyl]phosphonic acid
SMILESCn1ccc2cc(-c3cc4nc(Oc5cccc(P(=O)(O)O)c5)[nH]c4cc3Cl)ccc21
InChIInChI=1S/C22H17ClN3O4P/c1-26-8-7-14-9-13(5-6-21(14)26)17-11-19-20(12-18(17)23)25-22(24-19)30-15-3-2-4-16(10-15)31(27,28)29/h2-12H,1H3,(H,24,25)(H2,27,28,29)
InChIKeyKAQDDYIHVBIJHT-UHFFFAOYSA-N
MW453.82 g/mol
LogP4.97
Rot. Bonds4

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

[3-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]phenyl]phosphonic acid (PubChem CID 45273893) has the molecular formula C22H17ClN3O4P and a molecular weight of 453.82 g/mol. Its IUPAC name is [3-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]phenyl]phosphonic acid.

Molecular Properties

Compound Name[3-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]phenyl]phosphonic acid
PubChem CID45273893
Molecular FormulaC22H17ClN3O4P
Molecular Weight453.82 g/mol
Exact Mass453.06
IUPAC Name[3-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]phenyl]phosphonic acid
SMILESCn1ccc2cc(-c3cc4nc(Oc5cccc(P(=O)(O)O)c5)[nH]c4cc3Cl)ccc21
InChIInChI=1S/C22H17ClN3O4P/c1-26-8-7-14-9-13(5-6-21(14)26)17-11-19-20(12-18(17)23)25-22(24-19)30-15-3-2-4-16(10-15)31(27,28)29/h2-12H,1H3,(H,24,25)(H2,27,28,29)
InChIKeyKAQDDYIHVBIJHT-UHFFFAOYSA-N
XLogP4.97
TPSA100.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.82
LogP ≤ 54.97
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-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]phenyl]phosphonic acid?
The IUPAC name of [3-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]phenyl]phosphonic acid (CID 45273893) is [3-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]phenyl]phosphonic acid.
What is the SMILES notation for [3-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]phenyl]phosphonic acid?
The canonical SMILES for [3-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]phenyl]phosphonic acid is Cn1ccc2cc(-c3cc4nc(Oc5cccc(P(=O)(O)O)c5)[nH]c4cc3Cl)ccc21.
What is the InChIKey of [3-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]phenyl]phosphonic acid?
The InChIKey is KAQDDYIHVBIJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN3O4P/c1-26-8-7-14-9-13(5-6-21(14)26)17-11-19-20(12-18(17)23)25-22(24-19)30-15-3-2-4-16(10-15)31(27,28)29/h2-12H,1H3,(H,24,25)(H2,27,28,29).
What are the key properties of [3-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]phenyl]phosphonic acid?
[3-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]phenyl]phosphonic acid has a molecular weight of 453.82 g/mol, XLogP of 4.97, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]phenyl]phosphonic acid is sourced from PubChem (CID 45273893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).