3-hydroxy-2-[[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]methyl]-3-phenylpropanoic acid

C28H27N3O4 — CID 67360098

IUPAC3-hydroxy-2-[[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]methyl]-3-phenylpropanoic acid
SMILESCc1cccc2[nH]cc(C(C)n3c(=O)n(CC(C(=O)O)C(O)c4ccccc4)c4ccccc43)c12
InChIInChI=1S/C28H27N3O4/c1-17-9-8-12-22-25(17)20(15-29-22)18(2)31-24-14-7-6-13-23(24)30(28(31)35)16-21(27(33)34)26(32)19-10-4-3-5-11-19/h3-15,18,21,26,29,32H,16H2,1-2H3,(H,33,34)
InChIKeyLGNNRBAOSSGCLQ-UHFFFAOYSA-N
MW469.54 g/mol
LogP4.64
Rot. Bonds7

About 3-hydroxy-2-[[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]methyl]-3-phenylpropanoic acid

3-hydroxy-2-[[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]methyl]-3-phenylpropanoic acid (PubChem CID 67360098) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is 3-hydroxy-2-[[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]methyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]methyl]-3-phenylpropanoic acid
PubChem CID67360098
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Name3-hydroxy-2-[[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]methyl]-3-phenylpropanoic acid
SMILESCc1cccc2[nH]cc(C(C)n3c(=O)n(CC(C(=O)O)C(O)c4ccccc4)c4ccccc43)c12
InChIInChI=1S/C28H27N3O4/c1-17-9-8-12-22-25(17)20(15-29-22)18(2)31-24-14-7-6-13-23(24)30(28(31)35)16-21(27(33)34)26(32)19-10-4-3-5-11-19/h3-15,18,21,26,29,32H,16H2,1-2H3,(H,33,34)
InChIKeyLGNNRBAOSSGCLQ-UHFFFAOYSA-N
XLogP4.64
TPSA100.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]methyl]-3-phenylpropanoic acid?
The IUPAC name of 3-hydroxy-2-[[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]methyl]-3-phenylpropanoic acid (CID 67360098) is 3-hydroxy-2-[[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]methyl]-3-phenylpropanoic acid.
What is the SMILES notation for 3-hydroxy-2-[[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]methyl]-3-phenylpropanoic acid?
The canonical SMILES for 3-hydroxy-2-[[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]methyl]-3-phenylpropanoic acid is Cc1cccc2[nH]cc(C(C)n3c(=O)n(CC(C(=O)O)C(O)c4ccccc4)c4ccccc43)c12.
What is the InChIKey of 3-hydroxy-2-[[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]methyl]-3-phenylpropanoic acid?
The InChIKey is LGNNRBAOSSGCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4/c1-17-9-8-12-22-25(17)20(15-29-22)18(2)31-24-14-7-6-13-23(24)30(28(31)35)16-21(27(33)34)26(32)19-10-4-3-5-11-19/h3-15,18,21,26,29,32H,16H2,1-2H3,(H,33,34).
What are the key properties of 3-hydroxy-2-[[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]methyl]-3-phenylpropanoic acid?
3-hydroxy-2-[[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]methyl]-3-phenylpropanoic acid has a molecular weight of 469.54 g/mol, XLogP of 4.64, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]methyl]-3-phenylpropanoic acid is sourced from PubChem (CID 67360098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).