3-(4-chlorophenyl)imino-1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)indol-2-one

C24H20ClN3O — CID 589728

IUPAC3-(4-chlorophenyl)imino-1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)indol-2-one
SMILESO=C1/C(=N/c2ccc(Cl)cc2)c2ccccc2N1CN1CCc2ccccc2C1
InChIInChI=1S/C24H20ClN3O/c25-19-9-11-20(12-10-19)26-23-21-7-3-4-8-22(21)28(24(23)29)16-27-14-13-17-5-1-2-6-18(17)15-27/h1-12H,13-16H2/b26-23+
InChIKeyFOOKBEWCDODWMA-WNAAXNPUSA-N
MW401.90 g/mol
LogP4.82
Rot. Bonds3

About 3-(4-chlorophenyl)imino-1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)indol-2-one

3-(4-chlorophenyl)imino-1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)indol-2-one (PubChem CID 589728) has the molecular formula C24H20ClN3O and a molecular weight of 401.90 g/mol. Its IUPAC name is 3-(4-chlorophenyl)imino-1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)indol-2-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)imino-1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)indol-2-one
PubChem CID589728
Molecular FormulaC24H20ClN3O
Molecular Weight401.90 g/mol
Exact Mass401.13
IUPAC Name3-(4-chlorophenyl)imino-1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)indol-2-one
SMILESO=C1/C(=N/c2ccc(Cl)cc2)c2ccccc2N1CN1CCc2ccccc2C1
InChIInChI=1S/C24H20ClN3O/c25-19-9-11-20(12-10-19)26-23-21-7-3-4-8-22(21)28(24(23)29)16-27-14-13-17-5-1-2-6-18(17)15-27/h1-12H,13-16H2/b26-23+
InChIKeyFOOKBEWCDODWMA-WNAAXNPUSA-N
XLogP4.82
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.90
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(3Z)-1-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-3-{[3-(trifluoromethyl)phenyl]imino}-1,3-dihydro-2H-indol-2-one
CID 1043389
1-Benzyl-3-(4-chlorophenyl)iminoindol-2-one
CID 102334277
1-[[4-(4-Fluorophenyl)piperazin-1-yl]methyl]-3-phenyliminoindol-2-one
CID 1037776
(3Z)-3-[(3-fluorophenyl)imino]-1-[(4-phenylpiperazin-1-yl)methyl]-1,3-dihydro-2H-indol-2-one
CID 1249885
(3E)-3-[(3-chloro-4-fluorophenyl)imino]-1-(piperidin-1-ylmethyl)-1,3-dihydro-2H-indol-2-one
CID 1254989
(3Z)-1-[(4-methylpiperidin-1-yl)methyl]-3-(phenylimino)-1,3-dihydro-2H-indol-2-one
CID 701722
(Z)-3-((3,4-dimethylphenyl)imino)-1-(piperidin-1-ylmethyl)indolin-2-one
CID 713872
(3Z)-3-(phenylimino)-1-[(4-phenylpiperazin-1-yl)methyl]-1,3-dihydro-2H-indol-2-one
CID 1254994
(Z)-1-((4-benzylpiperazin-1-yl)methyl)-3-(p-tolylimino)indolin-2-one
CID 1512873
(3Z)-3-[(4-chlorophenyl)imino]-1-[(4-methylpiperidin-1-yl)methyl]-1,3-dihydro-2H-indol-2-one
CID 1514474
(3Z)-3-[(2-Methylphenyl)imino]-1-[(4-methylpiperidin-1-YL)methyl]-2,3-dihydro-1H-indol-2-one
CID 3545433
(3Z)-1-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-3-[(4-methylphenyl)imino]-1,3-dihydro-2H-indol-2-one
CID 5084671

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)imino-1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)indol-2-one?
The IUPAC name of 3-(4-chlorophenyl)imino-1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)indol-2-one (CID 589728) is 3-(4-chlorophenyl)imino-1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)indol-2-one.
What is the SMILES notation for 3-(4-chlorophenyl)imino-1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)indol-2-one?
The canonical SMILES for 3-(4-chlorophenyl)imino-1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)indol-2-one is O=C1/C(=N/c2ccc(Cl)cc2)c2ccccc2N1CN1CCc2ccccc2C1.
What is the InChIKey of 3-(4-chlorophenyl)imino-1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)indol-2-one?
The InChIKey is FOOKBEWCDODWMA-WNAAXNPUSA-N. The full InChI is InChI=1S/C24H20ClN3O/c25-19-9-11-20(12-10-19)26-23-21-7-3-4-8-22(21)28(24(23)29)16-27-14-13-17-5-1-2-6-18(17)15-27/h1-12H,13-16H2/b26-23+.
What are the key properties of 3-(4-chlorophenyl)imino-1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)indol-2-one?
3-(4-chlorophenyl)imino-1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)indol-2-one has a molecular weight of 401.90 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)imino-1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)indol-2-one is sourced from PubChem (CID 589728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).