7-[5-[(2-hydroxyethylamino)methyl]-1H-indol-2-yl]-4-methyl-2,3-dihydroisoindol-1-one;hydrochloride

C20H22ClN3O2 — CID 46215362

IUPAC7-[5-[(2-hydroxyethylamino)methyl]-1H-indol-2-yl]-4-methyl-2,3-dihydroisoindol-1-one;hydrochloride
SMILESCc1ccc(-c2cc3cc(CNCCO)ccc3[nH]2)c2c1CNC2=O.Cl
InChIInChI=1S/C20H21N3O2.ClH/c1-12-2-4-15(19-16(12)11-22-20(19)25)18-9-14-8-13(10-21-6-7-24)3-5-17(14)23-18;/h2-5,8-9,21,23-24H,6-7,10-11H2,1H3,(H,22,25);1H
InChIKeyMBFKQKUBNKRNEA-UHFFFAOYSA-N
MW371.87 g/mol
LogP2.89
Rot. Bonds5

About 7-[5-[(2-hydroxyethylamino)methyl]-1H-indol-2-yl]-4-methyl-2,3-dihydroisoindol-1-one;hydrochloride

7-[5-[(2-hydroxyethylamino)methyl]-1H-indol-2-yl]-4-methyl-2,3-dihydroisoindol-1-one;hydrochloride (PubChem CID 46215362) has the molecular formula C20H22ClN3O2 and a molecular weight of 371.87 g/mol. Its IUPAC name is 7-[5-[(2-hydroxyethylamino)methyl]-1H-indol-2-yl]-4-methyl-2,3-dihydroisoindol-1-one;hydrochloride.

Molecular Properties

Compound Name7-[5-[(2-hydroxyethylamino)methyl]-1H-indol-2-yl]-4-methyl-2,3-dihydroisoindol-1-one;hydrochloride
PubChem CID46215362
Molecular FormulaC20H22ClN3O2
Molecular Weight371.87 g/mol
Exact Mass371.14
IUPAC Name7-[5-[(2-hydroxyethylamino)methyl]-1H-indol-2-yl]-4-methyl-2,3-dihydroisoindol-1-one;hydrochloride
SMILESCc1ccc(-c2cc3cc(CNCCO)ccc3[nH]2)c2c1CNC2=O.Cl
InChIInChI=1S/C20H21N3O2.ClH/c1-12-2-4-15(19-16(12)11-22-20(19)25)18-9-14-8-13(10-21-6-7-24)3-5-17(14)23-18;/h2-5,8-9,21,23-24H,6-7,10-11H2,1H3,(H,22,25);1H
InChIKeyMBFKQKUBNKRNEA-UHFFFAOYSA-N
XLogP2.89
TPSA77.15 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-methoxy-2,3-dihydroisoindol-1-one;dihydrochloride
CID 68533332
4-[(E)-5-hydroxypent-3-en-1-ynyl]-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one
CID 87587072
4-(5-hydroxypent-3-en-1-ynyl)-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one
CID 173114284
[1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] propane-2-sulfonate
CID 87470892
4-chloro-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-propan-2-yloxy-2,3-dihydroisoindol-1-one
CID 68807898
5-[(3-methoxypropylamino)methyl]-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one
CID 68827394
6-ethyl-3-[(2-hydroxyethylamino)methyl]-1H-quinolin-2-one
CID 3169171
5-[(dimethylamino)methyl]-4-hydroxy-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one
CID 68825189
[1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] chloromethanesulfonate
CID 87471219
ethyl 2-[[2-(7-chloro-3-hydroxy-2,3-dihydro-1H-isoindol-4-yl)-1H-indol-5-yl]methylamino]acetate;hydrochloride
CID 174537414
[1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] benzenesulfonate
CID 46215192
7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-propoxy-2,3-dihydroisoindol-1-one
CID 68808859

Frequently Asked Questions

What is the IUPAC name of 7-[5-[(2-hydroxyethylamino)methyl]-1H-indol-2-yl]-4-methyl-2,3-dihydroisoindol-1-one;hydrochloride?
The IUPAC name of 7-[5-[(2-hydroxyethylamino)methyl]-1H-indol-2-yl]-4-methyl-2,3-dihydroisoindol-1-one;hydrochloride (CID 46215362) is 7-[5-[(2-hydroxyethylamino)methyl]-1H-indol-2-yl]-4-methyl-2,3-dihydroisoindol-1-one;hydrochloride.
What is the SMILES notation for 7-[5-[(2-hydroxyethylamino)methyl]-1H-indol-2-yl]-4-methyl-2,3-dihydroisoindol-1-one;hydrochloride?
The canonical SMILES for 7-[5-[(2-hydroxyethylamino)methyl]-1H-indol-2-yl]-4-methyl-2,3-dihydroisoindol-1-one;hydrochloride is Cc1ccc(-c2cc3cc(CNCCO)ccc3[nH]2)c2c1CNC2=O.Cl.
What is the InChIKey of 7-[5-[(2-hydroxyethylamino)methyl]-1H-indol-2-yl]-4-methyl-2,3-dihydroisoindol-1-one;hydrochloride?
The InChIKey is MBFKQKUBNKRNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2.ClH/c1-12-2-4-15(19-16(12)11-22-20(19)25)18-9-14-8-13(10-21-6-7-24)3-5-17(14)23-18;/h2-5,8-9,21,23-24H,6-7,10-11H2,1H3,(H,22,25);1H.
What are the key properties of 7-[5-[(2-hydroxyethylamino)methyl]-1H-indol-2-yl]-4-methyl-2,3-dihydroisoindol-1-one;hydrochloride?
7-[5-[(2-hydroxyethylamino)methyl]-1H-indol-2-yl]-4-methyl-2,3-dihydroisoindol-1-one;hydrochloride has a molecular weight of 371.87 g/mol, XLogP of 2.89, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[(2-hydroxyethylamino)methyl]-1H-indol-2-yl]-4-methyl-2,3-dihydroisoindol-1-one;hydrochloride is sourced from PubChem (CID 46215362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).