1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(5-bromoindol-1-yl)propan-1-one

C20H25BrN2O2 — CID 122169330

IUPAC1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(5-bromoindol-1-yl)propan-1-one
SMILESO=C(CCn1ccc2cc(Br)ccc21)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C20H25BrN2O2/c21-17-4-5-18-15(13-17)6-10-22(18)11-7-19(24)23-12-9-20(25)8-2-1-3-16(20)14-23/h4-6,10,13,16,25H,1-3,7-9,11-12,14H2
InChIKeyBWDPTYLFMJMUHW-UHFFFAOYSA-N
MW405.34 g/mol
LogP3.95
Rot. Bonds3

About 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(5-bromoindol-1-yl)propan-1-one

1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(5-bromoindol-1-yl)propan-1-one (PubChem CID 122169330) has the molecular formula C20H25BrN2O2 and a molecular weight of 405.34 g/mol. Its IUPAC name is 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(5-bromoindol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(5-bromoindol-1-yl)propan-1-one
PubChem CID122169330
Molecular FormulaC20H25BrN2O2
Molecular Weight405.34 g/mol
Exact Mass404.11
IUPAC Name1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(5-bromoindol-1-yl)propan-1-one
SMILESO=C(CCn1ccc2cc(Br)ccc21)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C20H25BrN2O2/c21-17-4-5-18-15(13-17)6-10-22(18)11-7-19(24)23-12-9-20(25)8-2-1-3-16(20)14-23/h4-6,10,13,16,25H,1-3,7-9,11-12,14H2
InChIKeyBWDPTYLFMJMUHW-UHFFFAOYSA-N
XLogP3.95
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.34
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(5-bromoindol-1-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(6-chloroindol-1-yl)propan-1-one
CID 71831102
[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-bromophenyl)methanone
CID 7012089
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pentane-1,4-dione
CID 81103621
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4-(2,5-dimethylpyrrol-1-yl)butan-1-one
CID 110208111
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-bromo-2-fluorophenyl)methanone
CID 81099676
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-bromo-2-sulfanylphenyl)methanone
CID 107032962
1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-(2,5-dimethylpyrrol-1-yl)hexan-1-one
CID 125427639
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(3-bromo-5-chlorophenyl)methanone
CID 103827033
1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-phenylethanone
CID 7001757
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-bromo-2-pyridinyl)methanone
CID 81097012
1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(5-methylindol-1-yl)propan-1-one
CID 166282648
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-(4-methylphenyl)ethanone
CID 81100506

Frequently Asked Questions

What is the IUPAC name of 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(5-bromoindol-1-yl)propan-1-one?
The IUPAC name of 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(5-bromoindol-1-yl)propan-1-one (CID 122169330) is 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(5-bromoindol-1-yl)propan-1-one.
What is the SMILES notation for 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(5-bromoindol-1-yl)propan-1-one?
The canonical SMILES for 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(5-bromoindol-1-yl)propan-1-one is O=C(CCn1ccc2cc(Br)ccc21)N1CCC2(O)CCCCC2C1.
What is the InChIKey of 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(5-bromoindol-1-yl)propan-1-one?
The InChIKey is BWDPTYLFMJMUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O2/c21-17-4-5-18-15(13-17)6-10-22(18)11-7-19(24)23-12-9-20(25)8-2-1-3-16(20)14-23/h4-6,10,13,16,25H,1-3,7-9,11-12,14H2.
What are the key properties of 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(5-bromoindol-1-yl)propan-1-one?
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(5-bromoindol-1-yl)propan-1-one has a molecular weight of 405.34 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(5-bromoindol-1-yl)propan-1-one is sourced from PubChem (CID 122169330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).