1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(6-chloroindol-1-yl)propan-1-one

C20H25ClN2O2 — CID 71831102

IUPAC1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(6-chloroindol-1-yl)propan-1-one
SMILESO=C(CCn1ccc2ccc(Cl)cc21)N1CC[C@@]2(O)CCCC[C@H]2C1
InChIInChI=1S/C20H25ClN2O2/c21-17-5-4-15-6-10-22(18(15)13-17)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/t16-,20-/m0/s1
InChIKeyDIQPPDVUPXARTH-JXFKEZNVSA-N
MW360.89 g/mol
LogP3.84
Rot. Bonds3

About 1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(6-chloroindol-1-yl)propan-1-one

1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(6-chloroindol-1-yl)propan-1-one (PubChem CID 71831102) has the molecular formula C20H25ClN2O2 and a molecular weight of 360.89 g/mol. Its IUPAC name is 1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(6-chloroindol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(6-chloroindol-1-yl)propan-1-one
PubChem CID71831102
Molecular FormulaC20H25ClN2O2
Molecular Weight360.89 g/mol
Exact Mass360.16
IUPAC Name1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(6-chloroindol-1-yl)propan-1-one
SMILESO=C(CCn1ccc2ccc(Cl)cc21)N1CC[C@@]2(O)CCCC[C@H]2C1
InChIInChI=1S/C20H25ClN2O2/c21-17-5-4-15-6-10-22(18(15)13-17)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/t16-,20-/m0/s1
InChIKeyDIQPPDVUPXARTH-JXFKEZNVSA-N
XLogP3.84
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(6-chloroindol-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

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(6-chloroindol-1-yl)propan-1-one?
The IUPAC name of 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) is 1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(6-chloroindol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(6-chloroindol-1-yl)propan-1-one?
The canonical SMILES for 1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(6-chloroindol-1-yl)propan-1-one is O=C(CCn1ccc2ccc(Cl)cc21)N1CC[C@@]2(O)CCCC[C@H]2C1.
What is the InChIKey of 1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(6-chloroindol-1-yl)propan-1-one?
The InChIKey is DIQPPDVUPXARTH-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H25ClN2O2/c21-17-5-4-15-6-10-22(18(15)13-17)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/t16-,20-/m0/s1.
What are the key properties of 1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(6-chloroindol-1-yl)propan-1-one?
1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(6-chloroindol-1-yl)propan-1-one has a molecular weight of 360.89 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(6-chloroindol-1-yl)propan-1-one is sourced from PubChem (CID 71831102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).