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

C24H27N3O4 — CID 67359460

IUPAC3-hydroxy-2-[[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]methyl]pentanoic acid
SMILESCCC(O)C(Cn1c(=O)n(C(C)c2c[nH]c3cccc(C)c23)c2ccccc21)C(=O)O
InChIInChI=1S/C24H27N3O4/c1-4-21(28)17(23(29)30)13-26-19-10-5-6-11-20(19)27(24(26)31)15(3)16-12-25-18-9-7-8-14(2)22(16)18/h5-12,15,17,21,25,28H,4,13H2,1-3H3,(H,29,30)
InChIKeyNHRALBIRDIUUMS-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.67
Rot. Bonds7

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

3-hydroxy-2-[[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]methyl]pentanoic acid (PubChem CID 67359460) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 3-hydroxy-2-[[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]methyl]pentanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]methyl]pentanoic acid
PubChem CID67359460
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name3-hydroxy-2-[[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]methyl]pentanoic acid
SMILESCCC(O)C(Cn1c(=O)n(C(C)c2c[nH]c3cccc(C)c23)c2ccccc21)C(=O)O
InChIInChI=1S/C24H27N3O4/c1-4-21(28)17(23(29)30)13-26-19-10-5-6-11-20(19)27(24(26)31)15(3)16-12-25-18-9-7-8-14(2)22(16)18/h5-12,15,17,21,25,28H,4,13H2,1-3H3,(H,29,30)
InChIKeyNHRALBIRDIUUMS-UHFFFAOYSA-N
XLogP3.67
TPSA100.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-hydroxy-2-[[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]methyl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-hydroxy-2-[[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]methyl]-3-phenylpropanoic acid
CID 67360098
(3R)-3-(4-methoxyphenyl)-3-[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]propanoic acid
CID 67358426
(3R)-3-[1-[1-(4-methyl-1H-indol-3-yl)ethyl]-2,4-dioxoquinazolin-3-yl]-3-phenylpropanoic acid
CID 68743827
N-(benzenesulfonyl)-3-[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]hexanamide
CID 67360864
3-[7-bromo-3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]hexanoic acid
CID 67361779
3-[5-methyl-1-[(1S)-1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]hexanoic acid
CID 66982440
(3R)-3-[6-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid
CID 67360423
(2S)-2-amino-3-(4-methyl-1H-indol-3-yl)pentanoic acid
CID 140944821
(2S,3S)-2-amino-3-(4-methyl-1H-indol-3-yl)pentanoic acid
CID 140944842
3-[1-[1-(4-methyl-1H-indol-3-yl)ethyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]heptanoic acid
CID 67503266
2-[[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]methyl]-3-hydroxyhexanoic acid
CID 59497629
3-[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobenzimidazol-1-yl]hexanoic acid
CID 67359433

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]pentanoic acid?
The IUPAC name of 3-hydroxy-2-[[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]methyl]pentanoic acid (CID 67359460) is 3-hydroxy-2-[[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]methyl]pentanoic acid.
What is the SMILES notation for 3-hydroxy-2-[[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]methyl]pentanoic acid?
The canonical SMILES for 3-hydroxy-2-[[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]methyl]pentanoic acid is CCC(O)C(Cn1c(=O)n(C(C)c2c[nH]c3cccc(C)c23)c2ccccc21)C(=O)O.
What is the InChIKey of 3-hydroxy-2-[[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]methyl]pentanoic acid?
The InChIKey is NHRALBIRDIUUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-4-21(28)17(23(29)30)13-26-19-10-5-6-11-20(19)27(24(26)31)15(3)16-12-25-18-9-7-8-14(2)22(16)18/h5-12,15,17,21,25,28H,4,13H2,1-3H3,(H,29,30).
What are the key properties of 3-hydroxy-2-[[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]methyl]pentanoic acid?
3-hydroxy-2-[[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]methyl]pentanoic acid has a molecular weight of 421.50 g/mol, XLogP of 3.67, 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]pentanoic acid is sourced from PubChem (CID 67359460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).