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

C24H18ClN3O3 — CID 59267575

IUPAC5-[[6-chloro-5-(1-methylindol-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3cc(-c4ccc5ccn(C)c5c4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C24H18ClN3O3/c1-13-3-6-16(10-17(13)23(29)30)31-24-26-20-11-18(19(25)12-21(20)27-24)15-5-4-14-7-8-28(2)22(14)9-15/h3-12H,1-2H3,(H,26,27)(H,29,30)
InChIKeyZPCGOSPLONPSIC-UHFFFAOYSA-N
MW431.88 g/mol
LogP6.17
Rot. Bonds4

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

5-[[6-chloro-5-(1-methylindol-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 59267575) has the molecular formula C24H18ClN3O3 and a molecular weight of 431.88 g/mol. Its IUPAC name is 5-[[6-chloro-5-(1-methylindol-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[6-chloro-5-(1-methylindol-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
PubChem CID59267575
Molecular FormulaC24H18ClN3O3
Molecular Weight431.88 g/mol
Exact Mass431.10
IUPAC Name5-[[6-chloro-5-(1-methylindol-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3cc(-c4ccc5ccn(C)c5c4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C24H18ClN3O3/c1-13-3-6-16(10-17(13)23(29)30)31-24-26-20-11-18(19(25)12-21(20)27-24)15-5-4-14-7-8-28(2)22(14)9-15/h3-12H,1-2H3,(H,26,27)(H,29,30)
InChIKeyZPCGOSPLONPSIC-UHFFFAOYSA-N
XLogP6.17
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.88
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-5-(1-methylindol-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The IUPAC name of 5-[[6-chloro-5-(1-methylindol-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (CID 59267575) is 5-[[6-chloro-5-(1-methylindol-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[6-chloro-5-(1-methylindol-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The canonical SMILES for 5-[[6-chloro-5-(1-methylindol-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is Cc1ccc(Oc2nc3cc(-c4ccc5ccn(C)c5c4)c(Cl)cc3[nH]2)cc1C(=O)O.
What is the InChIKey of 5-[[6-chloro-5-(1-methylindol-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The InChIKey is ZPCGOSPLONPSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O3/c1-13-3-6-16(10-17(13)23(29)30)31-24-26-20-11-18(19(25)12-21(20)27-24)15-5-4-14-7-8-28(2)22(14)9-15/h3-12H,1-2H3,(H,26,27)(H,29,30).
What are the key properties of 5-[[6-chloro-5-(1-methylindol-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
5-[[6-chloro-5-(1-methylindol-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 431.88 g/mol, XLogP of 6.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-chloro-5-(1-methylindol-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 59267575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).