3-(4-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)propan-1-one

C26H23ClN2O — CID 42802185

IUPAC3-(4-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)propan-1-one
SMILESO=C(CC(c1ccc(Cl)cc1)c1c[nH]c2ccccc12)N1CCc2ccccc2C1
InChIInChI=1S/C26H23ClN2O/c27-21-11-9-19(10-12-21)23(24-16-28-25-8-4-3-7-22(24)25)15-26(30)29-14-13-18-5-1-2-6-20(18)17-29/h1-12,16,23,28H,13-15,17H2
InChIKeyGESWINBUGAYGBH-UHFFFAOYSA-N
MW414.94 g/mol
LogP5.93
Rot. Bonds4

About 3-(4-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)propan-1-one

3-(4-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)propan-1-one (PubChem CID 42802185) has the molecular formula C26H23ClN2O and a molecular weight of 414.94 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)propan-1-one
PubChem CID42802185
Molecular FormulaC26H23ClN2O
Molecular Weight414.94 g/mol
Exact Mass414.15
IUPAC Name3-(4-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)propan-1-one
SMILESO=C(CC(c1ccc(Cl)cc1)c1c[nH]c2ccccc12)N1CCc2ccccc2C1
InChIInChI=1S/C26H23ClN2O/c27-21-11-9-19(10-12-21)23(24-16-28-25-8-4-3-7-22(24)25)15-26(30)29-14-13-18-5-1-2-6-20(18)17-29/h1-12,16,23,28H,13-15,17H2
InChIKeyGESWINBUGAYGBH-UHFFFAOYSA-N
XLogP5.93
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.94
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dichlorophenyl)-3-(1H-indol-3-yl)propan-1-one
CID 42803011
3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)propan-1-one
CID 42808915
[(1R)-1-(4-chlorophenyl)ethyl]-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]azanium
CID 8635570
1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-3-(4-methoxyphenyl)propan-1-one
CID 42808911
3-(4-chlorophenyl)-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide
CID 42802173
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methoxyphenyl)-3-(1-methylindol-3-yl)propan-1-one
CID 42802929
3-(6-chloroimidazo[1,2-a]pyridin-3-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
CID 42783658
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(7-ethyl-1H-indol-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 42802333
(3R)-3-(4-fluorophenyl)-3-(1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 93110505
4-[3,3-bis(4-chlorophenyl)propanoyl]piperazin-2-one;4-(3,3-diphenylpropanoyl)piperazin-2-one
CID 158029999
3-(4-fluorophenyl)-3-(1H-indol-3-yl)propanoic acid
CID 3550541
(3S)-1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one
CID 93122206

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)propan-1-one?
The IUPAC name of 3-(4-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)propan-1-one (CID 42802185) is 3-(4-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)propan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)propan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)propan-1-one is O=C(CC(c1ccc(Cl)cc1)c1c[nH]c2ccccc12)N1CCc2ccccc2C1.
What is the InChIKey of 3-(4-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)propan-1-one?
The InChIKey is GESWINBUGAYGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O/c27-21-11-9-19(10-12-21)23(24-16-28-25-8-4-3-7-22(24)25)15-26(30)29-14-13-18-5-1-2-6-20(18)17-29/h1-12,16,23,28H,13-15,17H2.
What are the key properties of 3-(4-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)propan-1-one?
3-(4-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)propan-1-one has a molecular weight of 414.94 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 42802185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).