2-(5-amino-7-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl)acetate

C13H14N3O2- — CID 19794629

IUPAC2-(5-amino-7-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl)acetate
SMILESCc1cc(N)c2nc3n(c2c1)CCC3CC(=O)[O-]
InChIInChI=1S/C13H15N3O2/c1-7-4-9(14)12-10(5-7)16-3-2-8(6-11(17)18)13(16)15-12/h4-5,8H,2-3,6,14H2,1H3,(H,17,18)/p-1
InChIKeyPOVAVROJWICKDN-UHFFFAOYSA-M
MW244.27 g/mol
LogP0.55
Rot. Bonds2

About 2-(5-amino-7-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl)acetate

2-(5-amino-7-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl)acetate (PubChem CID 19794629) has the molecular formula C13H14N3O2- and a molecular weight of 244.27 g/mol. Its IUPAC name is 2-(5-amino-7-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl)acetate.

Molecular Properties

Compound Name2-(5-amino-7-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl)acetate
PubChem CID19794629
Molecular FormulaC13H14N3O2-
Molecular Weight244.27 g/mol
Exact Mass244.11
IUPAC Name2-(5-amino-7-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl)acetate
SMILESCc1cc(N)c2nc3n(c2c1)CCC3CC(=O)[O-]
InChIInChI=1S/C13H15N3O2/c1-7-4-9(14)12-10(5-7)16-3-2-8(6-11(17)18)13(16)15-12/h4-5,8H,2-3,6,14H2,1H3,(H,17,18)/p-1
InChIKeyPOVAVROJWICKDN-UHFFFAOYSA-M
XLogP0.55
TPSA83.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-7-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl)acetate?
The IUPAC name of 2-(5-amino-7-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl)acetate (CID 19794629) is 2-(5-amino-7-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl)acetate.
What is the SMILES notation for 2-(5-amino-7-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl)acetate?
The canonical SMILES for 2-(5-amino-7-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl)acetate is Cc1cc(N)c2nc3n(c2c1)CCC3CC(=O)[O-].
What is the InChIKey of 2-(5-amino-7-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl)acetate?
The InChIKey is POVAVROJWICKDN-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H15N3O2/c1-7-4-9(14)12-10(5-7)16-3-2-8(6-11(17)18)13(16)15-12/h4-5,8H,2-3,6,14H2,1H3,(H,17,18)/p-1.
What are the key properties of 2-(5-amino-7-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl)acetate?
2-(5-amino-7-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl)acetate has a molecular weight of 244.27 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-7-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl)acetate is sourced from PubChem (CID 19794629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).