5-prop-2-ynylisoindolo[2,1-a]benzimidazole

C17H12N2 — CID 56641447

IUPAC5-prop-2-ynylisoindolo[2,1-a]benzimidazole
SMILESC#CCn1c2ccccc2n2cc3ccccc3c12
InChIInChI=1S/C17H12N2/c1-2-11-18-15-9-5-6-10-16(15)19-12-13-7-3-4-8-14(13)17(18)19/h1,3-10,12H,11H2
InChIKeyXQRNJVHWPBMREF-UHFFFAOYSA-N
MW244.30 g/mol
LogP3.68
Rot. Bonds1

About 5-prop-2-ynylisoindolo[2,1-a]benzimidazole

5-prop-2-ynylisoindolo[2,1-a]benzimidazole (PubChem CID 56641447) has the molecular formula C17H12N2 and a molecular weight of 244.30 g/mol. Its IUPAC name is 5-prop-2-ynylisoindolo[2,1-a]benzimidazole.

Molecular Properties

Compound Name5-prop-2-ynylisoindolo[2,1-a]benzimidazole
PubChem CID56641447
Molecular FormulaC17H12N2
Molecular Weight244.30 g/mol
Exact Mass244.10
IUPAC Name5-prop-2-ynylisoindolo[2,1-a]benzimidazole
SMILESC#CCn1c2ccccc2n2cc3ccccc3c12
InChIInChI=1S/C17H12N2/c1-2-11-18-15-9-5-6-10-16(15)19-12-13-7-3-4-8-14(13)17(18)19/h1,3-10,12H,11H2
InChIKeyXQRNJVHWPBMREF-UHFFFAOYSA-N
XLogP3.68
TPSA9.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-5,11-bis(prop-2-ynyl)indolo[3,2-b]carbazole
CID 155760494
1-prop-2-ynylindole-2-carboxylic acid
CID 18327565
9-prop-2-ynyl-1,2,3,4-tetrahydrocarbazole
CID 12711910
5,11-bis(prop-2-ynyl)-6,12-di(pyren-1-yl)indolo[3,2-b]carbazole
CID 170680288
(NE)-N-[(1-prop-2-ynylindol-2-yl)methylidene]hydroxylamine
CID 162405790
2-(phenoxymethyl)-1-prop-2-ynylbenzimidazole
CID 2992200
3-prop-2-ynyl-1H-benzimidazole-2-thione
CID 1492399
2-ethenyl-3-[(Z)-prop-1-enyl]-1-prop-2-ynylindole
CID 155470797
2-(4-propan-2-ylphenyl)-1-prop-2-ynylindole
CID 170136019
(NZ)-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)nitrous amide
CID 10330959
1-[1-prop-2-ynyl-2-(trifluoromethyl)indol-3-yl]ethanol
CID 88619781
4-hydroxy-3-methylsulfinyl-1-prop-2-ynylquinolin-2-one
CID 54724801

Frequently Asked Questions

What is the IUPAC name of 5-prop-2-ynylisoindolo[2,1-a]benzimidazole?
The IUPAC name of 5-prop-2-ynylisoindolo[2,1-a]benzimidazole (CID 56641447) is 5-prop-2-ynylisoindolo[2,1-a]benzimidazole.
What is the SMILES notation for 5-prop-2-ynylisoindolo[2,1-a]benzimidazole?
The canonical SMILES for 5-prop-2-ynylisoindolo[2,1-a]benzimidazole is C#CCn1c2ccccc2n2cc3ccccc3c12.
What is the InChIKey of 5-prop-2-ynylisoindolo[2,1-a]benzimidazole?
The InChIKey is XQRNJVHWPBMREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2/c1-2-11-18-15-9-5-6-10-16(15)19-12-13-7-3-4-8-14(13)17(18)19/h1,3-10,12H,11H2.
What are the key properties of 5-prop-2-ynylisoindolo[2,1-a]benzimidazole?
5-prop-2-ynylisoindolo[2,1-a]benzimidazole has a molecular weight of 244.30 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-prop-2-ynylisoindolo[2,1-a]benzimidazole is sourced from PubChem (CID 56641447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).