1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methoxyphenyl)-3-(1-methylindol-3-yl)propan-1-one

C28H28N2O2 — CID 42802929

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methoxyphenyl)-3-(1-methylindol-3-yl)propan-1-one
SMILESCOc1ccc(C(CC(=O)N2CCc3ccccc3C2)c2cn(C)c3ccccc23)cc1
InChIInChI=1S/C28H28N2O2/c1-29-19-26(24-9-5-6-10-27(24)29)25(21-11-13-23(32-2)14-12-21)17-28(31)30-16-15-20-7-3-4-8-22(20)18-30/h3-14,19,25H,15-18H2,1-2H3
InChIKeyWKGAQRCTJYOWAD-UHFFFAOYSA-N
MW424.54 g/mol
LogP5.29
Rot. Bonds5

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methoxyphenyl)-3-(1-methylindol-3-yl)propan-1-one

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methoxyphenyl)-3-(1-methylindol-3-yl)propan-1-one (PubChem CID 42802929) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methoxyphenyl)-3-(1-methylindol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methoxyphenyl)-3-(1-methylindol-3-yl)propan-1-one
PubChem CID42802929
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methoxyphenyl)-3-(1-methylindol-3-yl)propan-1-one
SMILESCOc1ccc(C(CC(=O)N2CCc3ccccc3C2)c2cn(C)c3ccccc23)cc1
InChIInChI=1S/C28H28N2O2/c1-29-19-26(24-9-5-6-10-27(24)29)25(21-11-13-23(32-2)14-12-21)17-28(31)30-16-15-20-7-3-4-8-22(20)18-30/h3-14,19,25H,15-18H2,1-2H3
InChIKeyWKGAQRCTJYOWAD-UHFFFAOYSA-N
XLogP5.29
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methoxyphenyl)-3-(1-methylindol-3-yl)-N-propylpropanamide
CID 42802923
3-(4-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)propan-1-one
CID 42802185
3-(4-methoxyphenyl)-3-(1-methylindol-3-yl)-N-(pyridin-3-ylmethyl)propanamide
CID 46132027
(3S)-3-(3,4-dimethoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylindol-3-yl)propan-1-one
CID 93122466
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(1-methylindol-3-yl)-3-phenylpropan-1-one
CID 42774748
ethyl 1-[3-(1-methylindol-3-yl)-3-phenylpropanoyl]piperidine-4-carboxylate
CID 42774746
1-(4-benzylpiperazin-1-yl)-3-(4-fluorophenyl)-3-(1-methylindol-3-yl)propan-1-one
CID 4273313
3-(3-methoxy-4-phenylmethoxyphenyl)-3-(1-methylindol-3-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 83285649
3-(4-methoxy-3-phenylmethoxyphenyl)-3-(1-methylindol-3-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 83285650
3-(1-methylindol-3-yl)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 42774763
3-(4-fluorophenyl)-3-(1-methylindol-3-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 4535918
3-[3-(4-chlorophenoxy)phenyl]-3-(1-methylindol-3-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 83285652

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methoxyphenyl)-3-(1-methylindol-3-yl)propan-1-one?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methoxyphenyl)-3-(1-methylindol-3-yl)propan-1-one (CID 42802929) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methoxyphenyl)-3-(1-methylindol-3-yl)propan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methoxyphenyl)-3-(1-methylindol-3-yl)propan-1-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methoxyphenyl)-3-(1-methylindol-3-yl)propan-1-one is COc1ccc(C(CC(=O)N2CCc3ccccc3C2)c2cn(C)c3ccccc23)cc1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methoxyphenyl)-3-(1-methylindol-3-yl)propan-1-one?
The InChIKey is WKGAQRCTJYOWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2/c1-29-19-26(24-9-5-6-10-27(24)29)25(21-11-13-23(32-2)14-12-21)17-28(31)30-16-15-20-7-3-4-8-22(20)18-30/h3-14,19,25H,15-18H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methoxyphenyl)-3-(1-methylindol-3-yl)propan-1-one?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methoxyphenyl)-3-(1-methylindol-3-yl)propan-1-one has a molecular weight of 424.54 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methoxyphenyl)-3-(1-methylindol-3-yl)propan-1-one is sourced from PubChem (CID 42802929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).