1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-chloro-1H-indol-3-yl)-3-hydroxypropan-1-one

C20H25ClN2O2 — CID 123327028

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-chloro-1H-indol-3-yl)-3-hydroxypropan-1-one
SMILESO=C(CC(O)c1c[nH]c2ccc(Cl)cc12)N1CCCC2CCCCC21
InChIInChI=1S/C20H25ClN2O2/c21-14-7-8-17-15(10-14)16(12-22-17)19(24)11-20(25)23-9-3-5-13-4-1-2-6-18(13)23/h7-8,10,12-13,18-19,22,24H,1-6,9,11H2
InChIKeyOLCPQKPDUOSGHL-UHFFFAOYSA-N
MW360.88 g/mol
LogP4.43
Rot. Bonds3

About 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-chloro-1H-indol-3-yl)-3-hydroxypropan-1-one

1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-chloro-1H-indol-3-yl)-3-hydroxypropan-1-one (PubChem CID 123327028) has the molecular formula C20H25ClN2O2 and a molecular weight of 360.88 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-chloro-1H-indol-3-yl)-3-hydroxypropan-1-one.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-chloro-1H-indol-3-yl)-3-hydroxypropan-1-one
PubChem CID123327028
Molecular FormulaC20H25ClN2O2
Molecular Weight360.88 g/mol
Exact Mass360.16
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-chloro-1H-indol-3-yl)-3-hydroxypropan-1-one
SMILESO=C(CC(O)c1c[nH]c2ccc(Cl)cc12)N1CCCC2CCCCC21
InChIInChI=1S/C20H25ClN2O2/c21-14-7-8-17-15(10-14)16(12-22-17)19(24)11-20(25)23-9-3-5-13-4-1-2-6-18(13)23/h7-8,10,12-13,18-19,22,24H,1-6,9,11H2
InChIKeyOLCPQKPDUOSGHL-UHFFFAOYSA-N
XLogP4.43
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.88
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-chloro-1H-indol-3-yl)-3-hydroxypropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(3S,4R)-N-[(4-chloro-1H-indol-3-yl)methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide
CID 57392012
(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[(4-fluoro-1H-indol-3-yl)methyl]-4-hydroxypiperidine-3-carboxamide
CID 57397294
4-(3-Chlorophenyl)-1-[(1H-indol-3-yl)methyl]piperidin-4-ol
CID 44438199
5-chloro-N-[2-(hydroxymethyl)phenyl]-1H-indole-3-carboxamide
CID 155520678
Benzamide, N-(1-(2-hydroxy-2-(1H-indol-3-yl)ethyl)-4-piperidinyl)-
CID 215402
1-benzyl-5-chloro-3-hydroxy-3-(1H-indol-3-yl)indol-2-one
CID 2945104
5-chloro-3-hydroxy-3-(1H-indol-3-yl)-1-[(4-methylphenyl)methyl]indol-2-one
CID 2946749
5'-chloro-1'-(2-chlorobenzyl)-3'-hydroxy-1',3'-dihydro-1H,2'H-3,3'-biindol-2'-one
CID 2951516
5'-chloro-3'-hydroxy-1'-(2-methylbenzyl)-1',3'-dihydro-1H,2'H-3,3'-biindol-2'-one
CID 3834898
5-chloro-3-(1-hydroxyethyl)-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide
CID 60155918
5-chloro-N-[3-(hydroxymethyl)phenyl]-1H-indole-3-carboxamide
CID 155565747
5'-chloro-3'-hydroxy-1',3'-dihydro-1H,2'H-3,3'-biindol-2'-one
CID 3551777

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-chloro-1H-indol-3-yl)-3-hydroxypropan-1-one?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-chloro-1H-indol-3-yl)-3-hydroxypropan-1-one (CID 123327028) is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-chloro-1H-indol-3-yl)-3-hydroxypropan-1-one.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-chloro-1H-indol-3-yl)-3-hydroxypropan-1-one?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-chloro-1H-indol-3-yl)-3-hydroxypropan-1-one is O=C(CC(O)c1c[nH]c2ccc(Cl)cc12)N1CCCC2CCCCC21.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-chloro-1H-indol-3-yl)-3-hydroxypropan-1-one?
The InChIKey is OLCPQKPDUOSGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O2/c21-14-7-8-17-15(10-14)16(12-22-17)19(24)11-20(25)23-9-3-5-13-4-1-2-6-18(13)23/h7-8,10,12-13,18-19,22,24H,1-6,9,11H2.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-chloro-1H-indol-3-yl)-3-hydroxypropan-1-one?
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-chloro-1H-indol-3-yl)-3-hydroxypropan-1-one has a molecular weight of 360.88 g/mol, XLogP of 4.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(5-chloro-1H-indol-3-yl)-3-hydroxypropan-1-one is sourced from PubChem (CID 123327028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).