2-[(6aR,9S)-7,9-dimethyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]acetonitrile

C18H21N3 — CID 70622844

IUPAC2-[(6aR,9S)-7,9-dimethyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]acetonitrile
SMILESCN1C[C@](C)(CC#N)CC2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C18H21N3/c1-18(6-7-19)9-14-13-4-3-5-15-17(13)12(10-20-15)8-16(14)21(2)11-18/h3-5,10,14,16,20H,6,8-9,11H2,1-2H3/t14?,16-,18-/m1/s1
InChIKeyNKEUCBCVKZUXDL-NBSGVIAVSA-N
MW279.39 g/mol
LogP3.43
Rot. Bonds1

About 2-[(6aR,9S)-7,9-dimethyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]acetonitrile

2-[(6aR,9S)-7,9-dimethyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]acetonitrile (PubChem CID 70622844) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 2-[(6aR,9S)-7,9-dimethyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]acetonitrile.

Molecular Properties

Compound Name2-[(6aR,9S)-7,9-dimethyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]acetonitrile
PubChem CID70622844
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name2-[(6aR,9S)-7,9-dimethyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]acetonitrile
SMILESCN1C[C@](C)(CC#N)CC2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C18H21N3/c1-18(6-7-19)9-14-13-4-3-5-15-17(13)12(10-20-15)8-16(14)21(2)11-18/h3-5,10,14,16,20H,6,8-9,11H2,1-2H3/t14?,16-,18-/m1/s1
InChIKeyNKEUCBCVKZUXDL-NBSGVIAVSA-N
XLogP3.43
TPSA42.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(6aR,9S,10aR)-7,9-dimethyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methanol
CID 70622855
[(6aR,9R)-7,9-dimethyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl methanesulfonate
CID 88808467
2-[(9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile
CID 10364519
(6aR,10aR)-9-cyclopentyl-7-methyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylic acid
CID 67725174
3-[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]propanethial
CID 90108117
ethyl (6aR,9R,10aR)-9-(methoxymethyl)-7-methyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate
CID 70584794
[(6aS,9R,10aS)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol
CID 40542631
1-[[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]pyrrole-2,5-diol
CID 57141057
(6aR,9R,10aR)-7-methyl-9-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;hydrochloride
CID 21154393
1-[2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]ethyl]-1,3-diazinane-2,4-dione
CID 10785133
(6aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 54146614
(6aS,9S,10aS)-9-(hydroxymethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-7-carbonitrile
CID 92977139

Frequently Asked Questions

What is the IUPAC name of 2-[(6aR,9S)-7,9-dimethyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]acetonitrile?
The IUPAC name of 2-[(6aR,9S)-7,9-dimethyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]acetonitrile (CID 70622844) is 2-[(6aR,9S)-7,9-dimethyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]acetonitrile.
What is the SMILES notation for 2-[(6aR,9S)-7,9-dimethyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]acetonitrile?
The canonical SMILES for 2-[(6aR,9S)-7,9-dimethyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]acetonitrile is CN1C[C@](C)(CC#N)CC2c3cccc4[nH]cc(c34)C[C@H]21.
What is the InChIKey of 2-[(6aR,9S)-7,9-dimethyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]acetonitrile?
The InChIKey is NKEUCBCVKZUXDL-NBSGVIAVSA-N. The full InChI is InChI=1S/C18H21N3/c1-18(6-7-19)9-14-13-4-3-5-15-17(13)12(10-20-15)8-16(14)21(2)11-18/h3-5,10,14,16,20H,6,8-9,11H2,1-2H3/t14?,16-,18-/m1/s1.
What are the key properties of 2-[(6aR,9S)-7,9-dimethyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]acetonitrile?
2-[(6aR,9S)-7,9-dimethyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]acetonitrile has a molecular weight of 279.39 g/mol, XLogP of 3.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6aR,9S)-7,9-dimethyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]acetonitrile is sourced from PubChem (CID 70622844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).