5-[[6-chloro-5-(7-methoxycarbonyl-1-methylindol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

C26H20ClN3O5 — CID 59267632

IUPAC5-[[6-chloro-5-(7-methoxycarbonyl-1-methylindol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCOC(=O)c1ccc(-c2cc3nc(Oc4ccc(C)c(C(=O)O)c4)[nH]c3cc2Cl)c2ccn(C)c12
InChIInChI=1S/C26H20ClN3O5/c1-13-4-5-14(10-18(13)24(31)32)35-26-28-21-11-19(20(27)12-22(21)29-26)15-6-7-17(25(33)34-3)23-16(15)8-9-30(23)2/h4-12H,1-3H3,(H,28,29)(H,31,32)
InChIKeyFUSBFABDAVVECD-UHFFFAOYSA-N
MW489.92 g/mol
LogP5.96
Rot. Bonds5

About 5-[[6-chloro-5-(7-methoxycarbonyl-1-methylindol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

5-[[6-chloro-5-(7-methoxycarbonyl-1-methylindol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 59267632) has the molecular formula C26H20ClN3O5 and a molecular weight of 489.92 g/mol. Its IUPAC name is 5-[[6-chloro-5-(7-methoxycarbonyl-1-methylindol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[6-chloro-5-(7-methoxycarbonyl-1-methylindol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
PubChem CID59267632
Molecular FormulaC26H20ClN3O5
Molecular Weight489.92 g/mol
Exact Mass489.11
IUPAC Name5-[[6-chloro-5-(7-methoxycarbonyl-1-methylindol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCOC(=O)c1ccc(-c2cc3nc(Oc4ccc(C)c(C(=O)O)c4)[nH]c3cc2Cl)c2ccn(C)c12
InChIInChI=1S/C26H20ClN3O5/c1-13-4-5-14(10-18(13)24(31)32)35-26-28-21-11-19(20(27)12-22(21)29-26)15-6-7-17(25(33)34-3)23-16(15)8-9-30(23)2/h4-12H,1-3H3,(H,28,29)(H,31,32)
InChIKeyFUSBFABDAVVECD-UHFFFAOYSA-N
XLogP5.96
TPSA106.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.92
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-5-(7-methoxycarbonyl-1-methylindol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The IUPAC name of 5-[[6-chloro-5-(7-methoxycarbonyl-1-methylindol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (CID 59267632) is 5-[[6-chloro-5-(7-methoxycarbonyl-1-methylindol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[6-chloro-5-(7-methoxycarbonyl-1-methylindol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The canonical SMILES for 5-[[6-chloro-5-(7-methoxycarbonyl-1-methylindol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is COC(=O)c1ccc(-c2cc3nc(Oc4ccc(C)c(C(=O)O)c4)[nH]c3cc2Cl)c2ccn(C)c12.
What is the InChIKey of 5-[[6-chloro-5-(7-methoxycarbonyl-1-methylindol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The InChIKey is FUSBFABDAVVECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O5/c1-13-4-5-14(10-18(13)24(31)32)35-26-28-21-11-19(20(27)12-22(21)29-26)15-6-7-17(25(33)34-3)23-16(15)8-9-30(23)2/h4-12H,1-3H3,(H,28,29)(H,31,32).
What are the key properties of 5-[[6-chloro-5-(7-methoxycarbonyl-1-methylindol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
5-[[6-chloro-5-(7-methoxycarbonyl-1-methylindol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 489.92 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-chloro-5-(7-methoxycarbonyl-1-methylindol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 59267632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).