2-[3-(1H-benzimidazol-2-yl)propyl]-1,3-dioxoisoindole-5-carboxylate

C19H14N3O4- — CID 5122026

IUPAC2-[3-(1H-benzimidazol-2-yl)propyl]-1,3-dioxoisoindole-5-carboxylate
SMILESO=C([O-])c1ccc2c(c1)C(=O)N(CCCc1nc3ccccc3[nH]1)C2=O
InChIInChI=1S/C19H15N3O4/c23-17-12-8-7-11(19(25)26)10-13(12)18(24)22(17)9-3-6-16-20-14-4-1-2-5-15(14)21-16/h1-2,4-5,7-8,10H,3,6,9H2,(H,20,21)(H,25,26)/p-1
InChIKeyBTDDNBXHEHNNRH-UHFFFAOYSA-M
MW348.34 g/mol
LogP1.16
Rot. Bonds5

About 2-[3-(1H-benzimidazol-2-yl)propyl]-1,3-dioxoisoindole-5-carboxylate

2-[3-(1H-benzimidazol-2-yl)propyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 5122026) has the molecular formula C19H14N3O4- and a molecular weight of 348.34 g/mol. Its IUPAC name is 2-[3-(1H-benzimidazol-2-yl)propyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name2-[3-(1H-benzimidazol-2-yl)propyl]-1,3-dioxoisoindole-5-carboxylate
PubChem CID5122026
Molecular FormulaC19H14N3O4-
Molecular Weight348.34 g/mol
Exact Mass348.10
IUPAC Name2-[3-(1H-benzimidazol-2-yl)propyl]-1,3-dioxoisoindole-5-carboxylate
SMILESO=C([O-])c1ccc2c(c1)C(=O)N(CCCc1nc3ccccc3[nH]1)C2=O
InChIInChI=1S/C19H15N3O4/c23-17-12-8-7-11(19(25)26)10-13(12)18(24)22(17)9-3-6-16-20-14-4-1-2-5-15(14)21-16/h1-2,4-5,7-8,10H,3,6,9H2,(H,20,21)(H,25,26)/p-1
InChIKeyBTDDNBXHEHNNRH-UHFFFAOYSA-M
XLogP1.16
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 21008764
N-(1H-benzimidazol-2-ylmethyl)-2-benzyl-1,3-dioxoisoindole-5-carboxamide
CID 112791052
2-(1H-benzimidazol-2-yl)-3-(2-butyl-1,3-dioxoisoindol-5-yl)-3-oxopropanenitrile
CID 4009718
tetrakis(2-[4-(1H-benzimidazol-2-yl)butyl]-1H-benzimidazole);tetrakis(cobalt(2+));ethanol;octaacetate
CID 139070067
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 17360602
N-(1H-benzimidazol-2-ylmethyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 21008776
2-[7-(1H-benzimidazol-2-yl)heptyl]-1H-benzimidazole dichloride
CID 21205310
2-ethyl-1,3-dioxoisoindole-5-carboxylate
CID 3638476
3-(1H-benzimidazol-2-yl)propyl 4-fluorobenzoate
CID 126476166
2-[(3R)-3-hydroxybutyl]-3H-benzimidazole-5-carboxylate
CID 6937344
N-[3-(1H-benzimidazol-2-yl)propyl]-4-methylbenzamide
CID 134032779
3-(1H-benzimidazol-2-yl)propyl-trihydroxysilane
CID 70659054

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-benzimidazol-2-yl)propyl]-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of 2-[3-(1H-benzimidazol-2-yl)propyl]-1,3-dioxoisoindole-5-carboxylate (CID 5122026) is 2-[3-(1H-benzimidazol-2-yl)propyl]-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for 2-[3-(1H-benzimidazol-2-yl)propyl]-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for 2-[3-(1H-benzimidazol-2-yl)propyl]-1,3-dioxoisoindole-5-carboxylate is O=C([O-])c1ccc2c(c1)C(=O)N(CCCc1nc3ccccc3[nH]1)C2=O.
What is the InChIKey of 2-[3-(1H-benzimidazol-2-yl)propyl]-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is BTDDNBXHEHNNRH-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H15N3O4/c23-17-12-8-7-11(19(25)26)10-13(12)18(24)22(17)9-3-6-16-20-14-4-1-2-5-15(14)21-16/h1-2,4-5,7-8,10H,3,6,9H2,(H,20,21)(H,25,26)/p-1.
What are the key properties of 2-[3-(1H-benzimidazol-2-yl)propyl]-1,3-dioxoisoindole-5-carboxylate?
2-[3-(1H-benzimidazol-2-yl)propyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 348.34 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-benzimidazol-2-yl)propyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 5122026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).