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

C17H19N3 — CID 14107793

IUPAC2-[(5aS,6aR,9R)-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile
SMILESCN1C[C@H](CC#N)C=C2c3cccc4c3[C@@H](CN4)C[C@H]21
InChIInChI=1S/C17H19N3/c1-20-10-11(5-6-18)7-14-13-3-2-4-15-17(13)12(9-19-15)8-16(14)20/h2-4,7,11-12,16,19H,5,8-10H2,1H3/t11-,12-,16-/m1/s1
InChIKeyUBULIBNSZMFGMU-XHBSWPGZSA-N
MW265.36 g/mol
LogP2.83
Rot. Bonds1

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

2-[(5aS,6aR,9R)-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile (PubChem CID 14107793) has the molecular formula C17H19N3 and a molecular weight of 265.36 g/mol. Its IUPAC name is 2-[(5aS,6aR,9R)-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile.

Molecular Properties

Compound Name2-[(5aS,6aR,9R)-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile
PubChem CID14107793
Molecular FormulaC17H19N3
Molecular Weight265.36 g/mol
Exact Mass265.16
IUPAC Name2-[(5aS,6aR,9R)-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile
SMILESCN1C[C@H](CC#N)C=C2c3cccc4c3[C@@H](CN4)C[C@H]21
InChIInChI=1S/C17H19N3/c1-20-10-11(5-6-18)7-14-13-3-2-4-15-17(13)12(9-19-15)8-16(14)20/h2-4,7,11-12,16,19H,5,8-10H2,1H3/t11-,12-,16-/m1/s1
InChIKeyUBULIBNSZMFGMU-XHBSWPGZSA-N
XLogP2.83
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(5aS,6aR,9R)-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile with MolForge

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Related Compounds

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CID 65684
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CID 68707555
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CID 68707868
(2R)-1-(4-cyanonaphthalen-1-yl)pyrrolidine-2-carbonitrile
CID 68713946
Stobadine
CID 108089
(2,3,6,7,8,9-Hexahydro-1H-benzo[g]indol-8-yl)-dipropyl-amine
CID 10107314
(3beta)-2,3-Dihydrolysergol
CID 14107782
(3beta,5beta,8beta)-9,10-Didehydro-2,3-dihydro-6-methyl-8-(methylthiomethyl) ergoline
CID 14107790
(3beta,5beta,8beta)-9,10-Didehydro-2,3-dihydro-6-methyl-8-(phenylthiomethyl) ergoline
CID 14107796
(3beta,5beta,8beta)-9,10-Didehydro-2,3-dihydro-8-methyl-6-propylergoline
CID 14107810
4-(2,2-Dimethylpyrrolidin-1-yl)naphthalene-1-carbonitrile
CID 23079916
4-[(2R)-2-propan-2-ylpyrrolidin-1-yl]naphthalene-1-carbonitrile
CID 68711746

Frequently Asked Questions

What is the IUPAC name of 2-[(5aS,6aR,9R)-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile?
The IUPAC name of 2-[(5aS,6aR,9R)-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile (CID 14107793) is 2-[(5aS,6aR,9R)-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile.
What is the SMILES notation for 2-[(5aS,6aR,9R)-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile?
The canonical SMILES for 2-[(5aS,6aR,9R)-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile is CN1C[C@H](CC#N)C=C2c3cccc4c3[C@@H](CN4)C[C@H]21.
What is the InChIKey of 2-[(5aS,6aR,9R)-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile?
The InChIKey is UBULIBNSZMFGMU-XHBSWPGZSA-N. The full InChI is InChI=1S/C17H19N3/c1-20-10-11(5-6-18)7-14-13-3-2-4-15-17(13)12(9-19-15)8-16(14)20/h2-4,7,11-12,16,19H,5,8-10H2,1H3/t11-,12-,16-/m1/s1.
What are the key properties of 2-[(5aS,6aR,9R)-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile?
2-[(5aS,6aR,9R)-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile has a molecular weight of 265.36 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5aS,6aR,9R)-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile is sourced from PubChem (CID 14107793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).