[5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylphenyl]-(hydroxyamino)methanol

C24H21ClN4O3 — CID 134272428

IUPAC[5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylphenyl]-(hydroxyamino)methanol
SMILESCc1ccc(Oc2nc3cc(-c4ccc5c(ccn5C)c4)c(Cl)cc3[nH]2)cc1C(O)NO
InChIInChI=1S/C24H21ClN4O3/c1-13-3-5-16(10-17(13)23(30)28-31)32-24-26-20-11-18(19(25)12-21(20)27-24)14-4-6-22-15(9-14)7-8-29(22)2/h3-12,23,28,30-31H,1-2H3,(H,26,27)
InChIKeyRGWYFIQVLALKQT-UHFFFAOYSA-N
MW448.91 g/mol
LogP5.45
Rot. Bonds5

About [5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylphenyl]-(hydroxyamino)methanol

[5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylphenyl]-(hydroxyamino)methanol (PubChem CID 134272428) has the molecular formula C24H21ClN4O3 and a molecular weight of 448.91 g/mol. Its IUPAC name is [5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylphenyl]-(hydroxyamino)methanol.

Molecular Properties

Compound Name[5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylphenyl]-(hydroxyamino)methanol
PubChem CID134272428
Molecular FormulaC24H21ClN4O3
Molecular Weight448.91 g/mol
Exact Mass448.13
IUPAC Name[5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylphenyl]-(hydroxyamino)methanol
SMILESCc1ccc(Oc2nc3cc(-c4ccc5c(ccn5C)c4)c(Cl)cc3[nH]2)cc1C(O)NO
InChIInChI=1S/C24H21ClN4O3/c1-13-3-5-16(10-17(13)23(30)28-31)32-24-26-20-11-18(19(25)12-21(20)27-24)14-4-6-22-15(9-14)7-8-29(22)2/h3-12,23,28,30-31H,1-2H3,(H,26,27)
InChIKeyRGWYFIQVLALKQT-UHFFFAOYSA-N
XLogP5.45
TPSA95.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.91
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylphenyl]-(hydroxyamino)methanol?
The IUPAC name of [5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylphenyl]-(hydroxyamino)methanol (CID 134272428) is [5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylphenyl]-(hydroxyamino)methanol.
What is the SMILES notation for [5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylphenyl]-(hydroxyamino)methanol?
The canonical SMILES for [5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylphenyl]-(hydroxyamino)methanol is Cc1ccc(Oc2nc3cc(-c4ccc5c(ccn5C)c4)c(Cl)cc3[nH]2)cc1C(O)NO.
What is the InChIKey of [5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylphenyl]-(hydroxyamino)methanol?
The InChIKey is RGWYFIQVLALKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O3/c1-13-3-5-16(10-17(13)23(30)28-31)32-24-26-20-11-18(19(25)12-21(20)27-24)14-4-6-22-15(9-14)7-8-29(22)2/h3-12,23,28,30-31H,1-2H3,(H,26,27).
What are the key properties of [5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylphenyl]-(hydroxyamino)methanol?
[5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylphenyl]-(hydroxyamino)methanol has a molecular weight of 448.91 g/mol, XLogP of 5.45, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylphenyl]-(hydroxyamino)methanol is sourced from PubChem (CID 134272428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).