5-[[6-chloro-5-(1-methyl-7-propan-2-yl-2,3-dihydroindol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

C27H26ClN3O3 — CID 59267467

IUPAC5-[[6-chloro-5-(1-methyl-7-propan-2-yl-2,3-dihydroindol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3cc(-c4ccc(C(C)C)c5c4CCN5C)c(Cl)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C27H26ClN3O3/c1-14(2)17-7-8-18(19-9-10-31(4)25(17)19)21-12-23-24(13-22(21)28)30-27(29-23)34-16-6-5-15(3)20(11-16)26(32)33/h5-8,11-14H,9-10H2,1-4H3,(H,29,30)(H,32,33)
InChIKeyBEHAYBCBSSLAED-UHFFFAOYSA-N
MW475.98 g/mol
LogP6.80
Rot. Bonds5

About 5-[[6-chloro-5-(1-methyl-7-propan-2-yl-2,3-dihydroindol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

5-[[6-chloro-5-(1-methyl-7-propan-2-yl-2,3-dihydroindol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 59267467) has the molecular formula C27H26ClN3O3 and a molecular weight of 475.98 g/mol. Its IUPAC name is 5-[[6-chloro-5-(1-methyl-7-propan-2-yl-2,3-dihydroindol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[6-chloro-5-(1-methyl-7-propan-2-yl-2,3-dihydroindol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
PubChem CID59267467
Molecular FormulaC27H26ClN3O3
Molecular Weight475.98 g/mol
Exact Mass475.17
IUPAC Name5-[[6-chloro-5-(1-methyl-7-propan-2-yl-2,3-dihydroindol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3cc(-c4ccc(C(C)C)c5c4CCN5C)c(Cl)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C27H26ClN3O3/c1-14(2)17-7-8-18(19-9-10-31(4)25(17)19)21-12-23-24(13-22(21)28)30-27(29-23)34-16-6-5-15(3)20(11-16)26(32)33/h5-8,11-14H,9-10H2,1-4H3,(H,29,30)(H,32,33)
InChIKeyBEHAYBCBSSLAED-UHFFFAOYSA-N
XLogP6.80
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.98
LogP ≤ 56.80
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-methyl-7-propan-2-yl-2,3-dihydroindol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The IUPAC name of 5-[[6-chloro-5-(1-methyl-7-propan-2-yl-2,3-dihydroindol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (CID 59267467) is 5-[[6-chloro-5-(1-methyl-7-propan-2-yl-2,3-dihydroindol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[6-chloro-5-(1-methyl-7-propan-2-yl-2,3-dihydroindol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The canonical SMILES for 5-[[6-chloro-5-(1-methyl-7-propan-2-yl-2,3-dihydroindol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is Cc1ccc(Oc2nc3cc(-c4ccc(C(C)C)c5c4CCN5C)c(Cl)cc3[nH]2)cc1C(=O)O.
What is the InChIKey of 5-[[6-chloro-5-(1-methyl-7-propan-2-yl-2,3-dihydroindol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The InChIKey is BEHAYBCBSSLAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O3/c1-14(2)17-7-8-18(19-9-10-31(4)25(17)19)21-12-23-24(13-22(21)28)30-27(29-23)34-16-6-5-15(3)20(11-16)26(32)33/h5-8,11-14H,9-10H2,1-4H3,(H,29,30)(H,32,33).
What are the key properties of 5-[[6-chloro-5-(1-methyl-7-propan-2-yl-2,3-dihydroindol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
5-[[6-chloro-5-(1-methyl-7-propan-2-yl-2,3-dihydroindol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 475.98 g/mol, XLogP of 6.80, 5 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-methyl-7-propan-2-yl-2,3-dihydroindol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 59267467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).