2-[5-[[2-ethyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid

C34H28N4O3 — CID 155519560

IUPAC2-[5-[[2-ethyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
SMILESCCc1nc2c(C)cc(-c3nc4c(C)cccc4o3)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1
InChIInChI=1S/C34H28N4O3/c1-4-30-35-31-21(3)16-24(33-36-32-20(2)8-7-11-29(32)41-33)18-28(31)38(30)19-22-12-13-26-23(17-22)14-15-37(26)27-10-6-5-9-25(27)34(39)40/h5-18H,4,19H2,1-3H3,(H,39,40)
InChIKeyGOCPYFHTEINFLZ-UHFFFAOYSA-N
MW540.62 g/mol
LogP7.71
Rot. Bonds6

About 2-[5-[[2-ethyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid

2-[5-[[2-ethyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (PubChem CID 155519560) has the molecular formula C34H28N4O3 and a molecular weight of 540.62 g/mol. Its IUPAC name is 2-[5-[[2-ethyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[[2-ethyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
PubChem CID155519560
Molecular FormulaC34H28N4O3
Molecular Weight540.62 g/mol
Exact Mass540.22
IUPAC Name2-[5-[[2-ethyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
SMILESCCc1nc2c(C)cc(-c3nc4c(C)cccc4o3)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1
InChIInChI=1S/C34H28N4O3/c1-4-30-35-31-21(3)16-24(33-36-32-20(2)8-7-11-29(32)41-33)18-28(31)38(30)19-22-12-13-26-23(17-22)14-15-37(26)27-10-6-5-9-25(27)34(39)40/h5-18H,4,19H2,1-3H3,(H,39,40)
InChIKeyGOCPYFHTEINFLZ-UHFFFAOYSA-N
XLogP7.71
TPSA86.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.62
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoate
CID 491127
(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 491128
3-{(S)-2-Carboxy-2-[(1-cyclohexyl-2-furan-3-yl-1H-benzoimidazole-5-carbonyl)-amino]-ethyl}-1H-indole-5-carboxylic acid
CID 491140
(2S)-3-(5-carbamoyl-1H-indol-3-yl)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 491141
2-[4-[[4-[3-Methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3-benzoxazole
CID 53307788
3-[1-(4-Carbamoyl-2-methylphenyl)-5-(5-imidazol-1-ylfuran-2-yl)pyrrol-2-yl]propanoic acid
CID 56675918
US10022387, Example 12
CID 122447522
(S)-2-(1-Cyclohexyl-2-(furan-3-yl)-1H-benzo[d]imidazole-5-carboxamido)-3-(1H-indol-3-yl)propanoic acid
CID 490750
(2R)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 491135
(2S)-2-[[1-cyclohexyl-2-(2-furyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 491162
(R)-2-[(1-Cyclohexyl-2-furan-3-yl-1H-benzoimidazole-5-carbonyl)-amino]-3-(5-hydroxy-1-methyl-1H-indol-3-yl)-propionic acid
CID 44385215
(S)-2-[(1-Cyclohexyl-2-furan-3-yl-1H-benzoimidazole-5-carbonyl)-amino]-3-(5-methoxy-1H-indol-3-yl)-propionic acid
CID 44386091

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-ethyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The IUPAC name of 2-[5-[[2-ethyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (CID 155519560) is 2-[5-[[2-ethyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.
What is the SMILES notation for 2-[5-[[2-ethyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The canonical SMILES for 2-[5-[[2-ethyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is CCc1nc2c(C)cc(-c3nc4c(C)cccc4o3)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[5-[[2-ethyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The InChIKey is GOCPYFHTEINFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N4O3/c1-4-30-35-31-21(3)16-24(33-36-32-20(2)8-7-11-29(32)41-33)18-28(31)38(30)19-22-12-13-26-23(17-22)14-15-37(26)27-10-6-5-9-25(27)34(39)40/h5-18H,4,19H2,1-3H3,(H,39,40).
What are the key properties of 2-[5-[[2-ethyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
2-[5-[[2-ethyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid has a molecular weight of 540.62 g/mol, XLogP of 7.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-ethyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is sourced from PubChem (CID 155519560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).