2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]-1H-indole-3-carbonitrile

C20H23N3O2 — CID 95787524

IUPAC2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]-1H-indole-3-carbonitrile
SMILESN#Cc1c(OCC(=O)N2CCC[C@H]3CCCC[C@@H]32)[nH]c2ccccc12
InChIInChI=1S/C20H23N3O2/c21-12-16-15-8-2-3-9-17(15)22-20(16)25-13-19(24)23-11-5-7-14-6-1-4-10-18(14)23/h2-3,8-9,14,18,22H,1,4-7,10-11,13H2/t14-,18+/m1/s1
InChIKeyNYTOOWDVHRGSKN-KDOFPFPSSA-N
MW337.42 g/mol
LogP3.60
Rot. Bonds3

About 2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]-1H-indole-3-carbonitrile

2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]-1H-indole-3-carbonitrile (PubChem CID 95787524) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]-1H-indole-3-carbonitrile.

Molecular Properties

Compound Name2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]-1H-indole-3-carbonitrile
PubChem CID95787524
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]-1H-indole-3-carbonitrile
SMILESN#Cc1c(OCC(=O)N2CCC[C@H]3CCCC[C@@H]32)[nH]c2ccccc12
InChIInChI=1S/C20H23N3O2/c21-12-16-15-8-2-3-9-17(15)22-20(16)25-13-19(24)23-11-5-7-14-6-1-4-10-18(14)23/h2-3,8-9,14,18,22H,1,4-7,10-11,13H2/t14-,18+/m1/s1
InChIKeyNYTOOWDVHRGSKN-KDOFPFPSSA-N
XLogP3.60
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]-1H-indole-3-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

1-(2-cyclopropylpyrrolidin-1-yl)-2-phenoxyethanone
CID 110871787
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-cyanobenzoate
CID 9201893
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 8849070
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-iodophenoxy)ethanone
CID 55339057
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-aminophenoxy)ethanone
CID 61028305
4-[2-[(2R)-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 94637149
N-[2-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]phenyl]acetamide
CID 9017964
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propan-1-one
CID 18275748
1-(2-cyclopentylpyrrolidin-1-yl)-2-(2-hydroxyphenyl)ethanone
CID 78916994
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1H-quinolin-4-one
CID 56810081
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-[2-(aminomethyl)phenoxy]ethanone
CID 65319049
2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-1H-quinolin-4-one
CID 95593582

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]-1H-indole-3-carbonitrile?
The IUPAC name of 2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]-1H-indole-3-carbonitrile (CID 95787524) is 2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]-1H-indole-3-carbonitrile.
What is the SMILES notation for 2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]-1H-indole-3-carbonitrile?
The canonical SMILES for 2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]-1H-indole-3-carbonitrile is N#Cc1c(OCC(=O)N2CCC[C@H]3CCCC[C@@H]32)[nH]c2ccccc12.
What is the InChIKey of 2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]-1H-indole-3-carbonitrile?
The InChIKey is NYTOOWDVHRGSKN-KDOFPFPSSA-N. The full InChI is InChI=1S/C20H23N3O2/c21-12-16-15-8-2-3-9-17(15)22-20(16)25-13-19(24)23-11-5-7-14-6-1-4-10-18(14)23/h2-3,8-9,14,18,22H,1,4-7,10-11,13H2/t14-,18+/m1/s1.
What are the key properties of 2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]-1H-indole-3-carbonitrile?
2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]-1H-indole-3-carbonitrile has a molecular weight of 337.42 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]-1H-indole-3-carbonitrile is sourced from PubChem (CID 95787524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).