2-[(6aR)-7-methyl-5,5a,6,6a,8,9,10,10a-octahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile

C17H21N3 — CID 54275851

IUPAC2-[(6aR)-7-methyl-5,5a,6,6a,8,9,10,10a-octahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile
SMILESCN1CC(CC#N)CC2c3cccc4c3C(CN4)C[C@H]21
InChIInChI=1S/C17H21N3/c1-20-10-11(5-6-18)7-14-13-3-2-4-15-17(13)12(9-19-15)8-16(14)20/h2-4,11-12,14,16,19H,5,7-10H2,1H3/t11?,12?,14?,16-/m1/s1
InChIKeyRNJFTSIUJDRTGD-PGGGXIFMSA-N
MW267.38 g/mol
LogP2.92
Rot. Bonds1

About 2-[(6aR)-7-methyl-5,5a,6,6a,8,9,10,10a-octahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile

2-[(6aR)-7-methyl-5,5a,6,6a,8,9,10,10a-octahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile (PubChem CID 54275851) has the molecular formula C17H21N3 and a molecular weight of 267.38 g/mol. Its IUPAC name is 2-[(6aR)-7-methyl-5,5a,6,6a,8,9,10,10a-octahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile.

Molecular Properties

Compound Name2-[(6aR)-7-methyl-5,5a,6,6a,8,9,10,10a-octahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile
PubChem CID54275851
Molecular FormulaC17H21N3
Molecular Weight267.38 g/mol
Exact Mass267.17
IUPAC Name2-[(6aR)-7-methyl-5,5a,6,6a,8,9,10,10a-octahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile
SMILESCN1CC(CC#N)CC2c3cccc4c3C(CN4)C[C@H]21
InChIInChI=1S/C17H21N3/c1-20-10-11(5-6-18)7-14-13-3-2-4-15-17(13)12(9-19-15)8-16(14)20/h2-4,11-12,14,16,19H,5,7-10H2,1H3/t11?,12?,14?,16-/m1/s1
InChIKeyRNJFTSIUJDRTGD-PGGGXIFMSA-N
XLogP2.92
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(6aR)-7-methyl-5,5a,6,6a,8,9,10,10a-octahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile?
The IUPAC name of 2-[(6aR)-7-methyl-5,5a,6,6a,8,9,10,10a-octahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile (CID 54275851) is 2-[(6aR)-7-methyl-5,5a,6,6a,8,9,10,10a-octahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile.
What is the SMILES notation for 2-[(6aR)-7-methyl-5,5a,6,6a,8,9,10,10a-octahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile?
The canonical SMILES for 2-[(6aR)-7-methyl-5,5a,6,6a,8,9,10,10a-octahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile is CN1CC(CC#N)CC2c3cccc4c3C(CN4)C[C@H]21.
What is the InChIKey of 2-[(6aR)-7-methyl-5,5a,6,6a,8,9,10,10a-octahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile?
The InChIKey is RNJFTSIUJDRTGD-PGGGXIFMSA-N. The full InChI is InChI=1S/C17H21N3/c1-20-10-11(5-6-18)7-14-13-3-2-4-15-17(13)12(9-19-15)8-16(14)20/h2-4,11-12,14,16,19H,5,7-10H2,1H3/t11?,12?,14?,16-/m1/s1.
What are the key properties of 2-[(6aR)-7-methyl-5,5a,6,6a,8,9,10,10a-octahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile?
2-[(6aR)-7-methyl-5,5a,6,6a,8,9,10,10a-octahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile has a molecular weight of 267.38 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6aR)-7-methyl-5,5a,6,6a,8,9,10,10a-octahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile is sourced from PubChem (CID 54275851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).