3-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-3-methylbutanoic acid

C15H18N2O2 — CID 117399432

IUPAC3-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ccc2nc3n(c2c1)CCC3
InChIInChI=1S/C15H18N2O2/c1-15(2,9-14(18)19)10-5-6-11-12(8-10)17-7-3-4-13(17)16-11/h5-6,8H,3-4,7,9H2,1-2H3,(H,18,19)
InChIKeyBDVOAUAFYFYCMP-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.73
Rot. Bonds3

About 3-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-3-methylbutanoic acid

3-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-3-methylbutanoic acid (PubChem CID 117399432) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-3-methylbutanoic acid
PubChem CID117399432
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name3-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ccc2nc3n(c2c1)CCC3
InChIInChI=1S/C15H18N2O2/c1-15(2,9-14(18)19)10-5-6-11-12(8-10)17-7-3-4-13(17)16-11/h5-6,8H,3-4,7,9H2,1-2H3,(H,18,19)
InChIKeyBDVOAUAFYFYCMP-UHFFFAOYSA-N
XLogP2.73
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)propan-2-amine
CID 117307095
4-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)butanoic acid
CID 117362606
2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-7-carbaldehyde
CID 82405915
7-nitro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 102045736
3-methyl-3-(1-methyl-2,3-dihydroindol-5-yl)butanoic acid
CID 117338677
6,7-dimethyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 695586
3-(3-chloro-2H-indazol-5-yl)-3-methylbutanoic acid
CID 117384704
6-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 91675309
5-(1-carboxy-2-methylpropan-2-yl)-2-methylbenzoic acid
CID 117344631
3-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-3-methylbutanoic acid
CID 117464022
4-methyl-4-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-ylcarbamoylamino)pentanoic acid
CID 122074288
7-methyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
CID 730195

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-3-methylbutanoic acid (CID 117399432) is 3-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-3-methylbutanoic acid is CC(C)(CC(=O)O)c1ccc2nc3n(c2c1)CCC3.
What is the InChIKey of 3-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-3-methylbutanoic acid?
The InChIKey is BDVOAUAFYFYCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-15(2,9-14(18)19)10-5-6-11-12(8-10)17-7-3-4-13(17)16-11/h5-6,8H,3-4,7,9H2,1-2H3,(H,18,19).
What are the key properties of 3-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-3-methylbutanoic acid?
3-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-3-methylbutanoic acid has a molecular weight of 258.32 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-3-methylbutanoic acid is sourced from PubChem (CID 117399432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).