1,3-dihydroisoindol-2-yl-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone

C18H15NO2 — CID 62230372

IUPAC1,3-dihydroisoindol-2-yl-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone
SMILESO=C(c1ccccc1C#CCO)N1Cc2ccccc2C1
InChIInChI=1S/C18H15NO2/c20-11-5-9-14-6-3-4-10-17(14)18(21)19-12-15-7-1-2-8-16(15)13-19/h1-4,6-8,10,20H,11-13H2
InChIKeyXRMJTEGVQFZSRN-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.19
Rot. Bonds1

About 1,3-dihydroisoindol-2-yl-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone

1,3-dihydroisoindol-2-yl-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone (PubChem CID 62230372) has the molecular formula C18H15NO2 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1,3-dihydroisoindol-2-yl-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone.

Molecular Properties

Compound Name1,3-dihydroisoindol-2-yl-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone
PubChem CID62230372
Molecular FormulaC18H15NO2
Molecular Weight277.32 g/mol
Exact Mass277.11
IUPAC Name1,3-dihydroisoindol-2-yl-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone
SMILESO=C(c1ccccc1C#CCO)N1Cc2ccccc2C1
InChIInChI=1S/C18H15NO2/c20-11-5-9-14-6-3-4-10-17(14)18(21)19-12-15-7-1-2-8-16(15)13-19/h1-4,6-8,10,20H,11-13H2
InChIKeyXRMJTEGVQFZSRN-UHFFFAOYSA-N
XLogP2.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 115561106
(4-ethyl-4-methylpiperidin-1-yl)-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 63161864
(2-chlorophenyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 110472967
(4-hydroxy-4-methylazepan-1-yl)-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 107407252
1,3-dihydroisoindol-2-yl-[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]methanone
CID 62230536
[3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(1,3-dihydroisoindol-2-yl)methanone
CID 107524277
4-[5-fluoro-2-(3-hydroxyprop-1-ynyl)benzoyl]piperazine-2,6-dione
CID 66063010
[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 62889270
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[3-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone
CID 115561124
[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-pyrrolidin-1-ylmethanone
CID 54921940
2-[[2-(3-hydroxyprop-1-ynyl)benzoyl]amino]acetic acid
CID 169485909
ethane;3-[2-(3-hydroxyprop-1-ynyl)phenyl]prop-2-yn-1-ol
CID 142610234

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroisoindol-2-yl-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone?
The IUPAC name of 1,3-dihydroisoindol-2-yl-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone (CID 62230372) is 1,3-dihydroisoindol-2-yl-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone.
What is the SMILES notation for 1,3-dihydroisoindol-2-yl-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone?
The canonical SMILES for 1,3-dihydroisoindol-2-yl-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone is O=C(c1ccccc1C#CCO)N1Cc2ccccc2C1.
What is the InChIKey of 1,3-dihydroisoindol-2-yl-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone?
The InChIKey is XRMJTEGVQFZSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2/c20-11-5-9-14-6-3-4-10-17(14)18(21)19-12-15-7-1-2-8-16(15)13-19/h1-4,6-8,10,20H,11-13H2.
What are the key properties of 1,3-dihydroisoindol-2-yl-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone?
1,3-dihydroisoindol-2-yl-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone has a molecular weight of 277.32 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroisoindol-2-yl-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone is sourced from PubChem (CID 62230372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).