3-(7,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-2-yl)propanoic acid

C14H17N3O3 — CID 70415644

IUPAC3-(7,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-2-yl)propanoic acid
SMILESCC1(C)C(=O)Nc2cc3c(cc21)NC(CCC(=O)O)N3
InChIInChI=1S/C14H17N3O3/c1-14(2)7-5-9-10(6-8(7)17-13(14)20)16-11(15-9)3-4-12(18)19/h5-6,11,15-16H,3-4H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyBCGTWJYUPNPORX-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.94
Rot. Bonds3

About 3-(7,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-2-yl)propanoic acid

3-(7,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-2-yl)propanoic acid (PubChem CID 70415644) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-(7,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(7,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-2-yl)propanoic acid
PubChem CID70415644
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name3-(7,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-2-yl)propanoic acid
SMILESCC1(C)C(=O)Nc2cc3c(cc21)NC(CCC(=O)O)N3
InChIInChI=1S/C14H17N3O3/c1-14(2)7-5-9-10(6-8(7)17-13(14)20)16-11(15-9)3-4-12(18)19/h5-6,11,15-16H,3-4H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyBCGTWJYUPNPORX-UHFFFAOYSA-N
XLogP1.94
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(7,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-2-yl)propanoic acid?
The IUPAC name of 3-(7,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-2-yl)propanoic acid (CID 70415644) is 3-(7,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(7,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-2-yl)propanoic acid?
The canonical SMILES for 3-(7,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-2-yl)propanoic acid is CC1(C)C(=O)Nc2cc3c(cc21)NC(CCC(=O)O)N3.
What is the InChIKey of 3-(7,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-2-yl)propanoic acid?
The InChIKey is BCGTWJYUPNPORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-14(2)7-5-9-10(6-8(7)17-13(14)20)16-11(15-9)3-4-12(18)19/h5-6,11,15-16H,3-4H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 3-(7,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-2-yl)propanoic acid?
3-(7,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-2-yl)propanoic acid has a molecular weight of 275.31 g/mol, XLogP of 1.94, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-2-yl)propanoic acid is sourced from PubChem (CID 70415644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).