3-(1-methyl-2-propan-2-yl-5,7-dihydropyrrolo[3,4-f]benzimidazol-6-yl)propanoic acid

C16H21N3O2 — CID 82164190

IUPAC3-(1-methyl-2-propan-2-yl-5,7-dihydropyrrolo[3,4-f]benzimidazol-6-yl)propanoic acid
SMILESCC(C)c1nc2cc3c(cc2n1C)CN(CCC(=O)O)C3
InChIInChI=1S/C16H21N3O2/c1-10(2)16-17-13-6-11-8-19(5-4-15(20)21)9-12(11)7-14(13)18(16)3/h6-7,10H,4-5,8-9H2,1-3H3,(H,20,21)
InChIKeyQNAXIOJDANJKDB-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.49
Rot. Bonds4

About 3-(1-methyl-2-propan-2-yl-5,7-dihydropyrrolo[3,4-f]benzimidazol-6-yl)propanoic acid

3-(1-methyl-2-propan-2-yl-5,7-dihydropyrrolo[3,4-f]benzimidazol-6-yl)propanoic acid (PubChem CID 82164190) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-(1-methyl-2-propan-2-yl-5,7-dihydropyrrolo[3,4-f]benzimidazol-6-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-methyl-2-propan-2-yl-5,7-dihydropyrrolo[3,4-f]benzimidazol-6-yl)propanoic acid
PubChem CID82164190
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name3-(1-methyl-2-propan-2-yl-5,7-dihydropyrrolo[3,4-f]benzimidazol-6-yl)propanoic acid
SMILESCC(C)c1nc2cc3c(cc2n1C)CN(CCC(=O)O)C3
InChIInChI=1S/C16H21N3O2/c1-10(2)16-17-13-6-11-8-19(5-4-15(20)21)9-12(11)7-14(13)18(16)3/h6-7,10H,4-5,8-9H2,1-3H3,(H,20,21)
InChIKeyQNAXIOJDANJKDB-UHFFFAOYSA-N
XLogP2.49
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-2-propan-2-yl-5,7-dihydropyrrolo[3,4-f]benzimidazol-6-yl)propanoic acid?
The IUPAC name of 3-(1-methyl-2-propan-2-yl-5,7-dihydropyrrolo[3,4-f]benzimidazol-6-yl)propanoic acid (CID 82164190) is 3-(1-methyl-2-propan-2-yl-5,7-dihydropyrrolo[3,4-f]benzimidazol-6-yl)propanoic acid.
What is the SMILES notation for 3-(1-methyl-2-propan-2-yl-5,7-dihydropyrrolo[3,4-f]benzimidazol-6-yl)propanoic acid?
The canonical SMILES for 3-(1-methyl-2-propan-2-yl-5,7-dihydropyrrolo[3,4-f]benzimidazol-6-yl)propanoic acid is CC(C)c1nc2cc3c(cc2n1C)CN(CCC(=O)O)C3.
What is the InChIKey of 3-(1-methyl-2-propan-2-yl-5,7-dihydropyrrolo[3,4-f]benzimidazol-6-yl)propanoic acid?
The InChIKey is QNAXIOJDANJKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-10(2)16-17-13-6-11-8-19(5-4-15(20)21)9-12(11)7-14(13)18(16)3/h6-7,10H,4-5,8-9H2,1-3H3,(H,20,21).
What are the key properties of 3-(1-methyl-2-propan-2-yl-5,7-dihydropyrrolo[3,4-f]benzimidazol-6-yl)propanoic acid?
3-(1-methyl-2-propan-2-yl-5,7-dihydropyrrolo[3,4-f]benzimidazol-6-yl)propanoic acid has a molecular weight of 287.36 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-2-propan-2-yl-5,7-dihydropyrrolo[3,4-f]benzimidazol-6-yl)propanoic acid is sourced from PubChem (CID 82164190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).