3-[3-[(1-methylindol-7-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid

C20H19N3O3 — CID 56663296

IUPAC3-[3-[(1-methylindol-7-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid
SMILESCn1ccc2cccc(Cn3c(=O)n(CCC(=O)O)c4ccccc43)c21
InChIInChI=1S/C20H19N3O3/c1-21-11-9-14-5-4-6-15(19(14)21)13-23-17-8-3-2-7-16(17)22(20(23)26)12-10-18(24)25/h2-9,11H,10,12-13H2,1H3,(H,24,25)
InChIKeyTZCAASKTWHNUDD-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.82
Rot. Bonds5

About 3-[3-[(1-methylindol-7-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid

3-[3-[(1-methylindol-7-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid (PubChem CID 56663296) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 3-[3-[(1-methylindol-7-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(1-methylindol-7-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid
PubChem CID56663296
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name3-[3-[(1-methylindol-7-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid
SMILESCn1ccc2cccc(Cn3c(=O)n(CCC(=O)O)c4ccccc43)c21
InChIInChI=1S/C20H19N3O3/c1-21-11-9-14-5-4-6-15(19(14)21)13-23-17-8-3-2-7-16(17)22(20(23)26)12-10-18(24)25/h2-9,11H,10,12-13H2,1H3,(H,24,25)
InChIKeyTZCAASKTWHNUDD-UHFFFAOYSA-N
XLogP2.82
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-1-yl]propanoic acid
CID 18467708
CID 88913723
CID 88913723
2-[2-[(2-oxoquinolin-1-yl)methyl]phenyl]acetic acid
CID 22077317
2-(1-benzylindol-7-yl)acetic acid
CID 115107342
ethyl 3-[6-cyano-3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]propanoate
CID 59497422
2-methyl-1-(1-methylindol-7-yl)propan-2-ol
CID 115115003
3-[5-[(E)-3-methylbut-1-enyl]-1-[(1-methylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]propanoic acid
CID 21469051
2-(7-ethylindol-1-yl)acetic acid
CID 28602716
3-(7-ethylindol-1-yl)-1-phenylpropan-1-one
CID 116691880
3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxo-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]propanoic acid
CID 59497631
3-(3-methyl-2-oxoquinoxalin-1-yl)propanoic acid
CID 62374383
methyl 3-[[3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]methyl]benzoate
CID 59497289

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1-methylindol-7-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid?
The IUPAC name of 3-[3-[(1-methylindol-7-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid (CID 56663296) is 3-[3-[(1-methylindol-7-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[(1-methylindol-7-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[(1-methylindol-7-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid is Cn1ccc2cccc(Cn3c(=O)n(CCC(=O)O)c4ccccc43)c21.
What is the InChIKey of 3-[3-[(1-methylindol-7-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid?
The InChIKey is TZCAASKTWHNUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-21-11-9-14-5-4-6-15(19(14)21)13-23-17-8-3-2-7-16(17)22(20(23)26)12-10-18(24)25/h2-9,11H,10,12-13H2,1H3,(H,24,25).
What are the key properties of 3-[3-[(1-methylindol-7-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid?
3-[3-[(1-methylindol-7-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid has a molecular weight of 349.39 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1-methylindol-7-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 56663296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).