3-(3H-benzimidazol-5-yl)-3-(1H-pyrrol-3-yl)propanoic acid

C14H13N3O2 — CID 116834105

IUPAC3-(3H-benzimidazol-5-yl)-3-(1H-pyrrol-3-yl)propanoic acid
SMILESO=C(O)CC(c1cc[nH]c1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C14H13N3O2/c18-14(19)6-11(10-3-4-15-7-10)9-1-2-12-13(5-9)17-8-16-12/h1-5,7-8,11,15H,6H2,(H,16,17)(H,18,19)
InChIKeyRIKWOVPAFSXDIN-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.50
Rot. Bonds4

About 3-(3H-benzimidazol-5-yl)-3-(1H-pyrrol-3-yl)propanoic acid

3-(3H-benzimidazol-5-yl)-3-(1H-pyrrol-3-yl)propanoic acid (PubChem CID 116834105) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 3-(3H-benzimidazol-5-yl)-3-(1H-pyrrol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(3H-benzimidazol-5-yl)-3-(1H-pyrrol-3-yl)propanoic acid
PubChem CID116834105
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name3-(3H-benzimidazol-5-yl)-3-(1H-pyrrol-3-yl)propanoic acid
SMILESO=C(O)CC(c1cc[nH]c1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C14H13N3O2/c18-14(19)6-11(10-3-4-15-7-10)9-1-2-12-13(5-9)17-8-16-12/h1-5,7-8,11,15H,6H2,(H,16,17)(H,18,19)
InChIKeyRIKWOVPAFSXDIN-UHFFFAOYSA-N
XLogP2.50
TPSA81.77 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3H-benzimidazol-5-yl)-3-pyrimidin-2-ylpropanoic acid
CID 116834074
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CID 83533661
2-amino-2-(3H-benzimidazol-5-yl)ethanol
CID 70374087
(2S)-2-amino-2-(3H-benzimidazol-5-yl)ethanol
CID 96741805
1,3-bis(3H-benzimidazol-5-yl)-1,3-dibromopropan-2-one
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2,3-diamino-3-(3H-benzimidazol-5-yl)propan-1-ol
CID 116942422
2-(3H-benzimidazol-5-yl)-2-(diaminomethylideneamino)acetic acid
CID 174481598
methyl 3-(3H-benzimidazol-5-yl)-3-(dimethylamino)propanoate
CID 116910225
2-(3H-benzimidazol-5-yl)-2-(dimethylamino)ethanol
CID 116857291
6-pentan-3-yl-1H-benzimidazole
CID 134401277
2-[amino(3H-benzimidazol-5-yl)methyl]-3-methylbutanoic acid
CID 116945219
2-(3H-benzimidazol-5-yl)acetic acid;hydrochloride
CID 3046610

Frequently Asked Questions

What is the IUPAC name of 3-(3H-benzimidazol-5-yl)-3-(1H-pyrrol-3-yl)propanoic acid?
The IUPAC name of 3-(3H-benzimidazol-5-yl)-3-(1H-pyrrol-3-yl)propanoic acid (CID 116834105) is 3-(3H-benzimidazol-5-yl)-3-(1H-pyrrol-3-yl)propanoic acid.
What is the SMILES notation for 3-(3H-benzimidazol-5-yl)-3-(1H-pyrrol-3-yl)propanoic acid?
The canonical SMILES for 3-(3H-benzimidazol-5-yl)-3-(1H-pyrrol-3-yl)propanoic acid is O=C(O)CC(c1cc[nH]c1)c1ccc2nc[nH]c2c1.
What is the InChIKey of 3-(3H-benzimidazol-5-yl)-3-(1H-pyrrol-3-yl)propanoic acid?
The InChIKey is RIKWOVPAFSXDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c18-14(19)6-11(10-3-4-15-7-10)9-1-2-12-13(5-9)17-8-16-12/h1-5,7-8,11,15H,6H2,(H,16,17)(H,18,19).
What are the key properties of 3-(3H-benzimidazol-5-yl)-3-(1H-pyrrol-3-yl)propanoic acid?
3-(3H-benzimidazol-5-yl)-3-(1H-pyrrol-3-yl)propanoic acid has a molecular weight of 255.28 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-benzimidazol-5-yl)-3-(1H-pyrrol-3-yl)propanoic acid is sourced from PubChem (CID 116834105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).