2-[(6aR,10aR)-5-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]acetonitrile

C21H27N3O — CID 67885614

IUPAC2-[(6aR,10aR)-5-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]acetonitrile
SMILESCCCN1CCC[C@@H]2c3cccc4c3c(c(COC)n4CC#N)C[C@H]21
InChIInChI=1S/C21H27N3O/c1-3-10-23-11-5-7-15-16-6-4-8-18-21(16)17(13-19(15)23)20(14-25-2)24(18)12-9-22/h4,6,8,15,19H,3,5,7,10-14H2,1-2H3/t15-,19-/m1/s1
InChIKeyWNLIULLMHMOJNQ-DNVCBOLYSA-N
MW337.47 g/mol
LogP3.83
Rot. Bonds5

About 2-[(6aR,10aR)-5-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]acetonitrile

2-[(6aR,10aR)-5-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]acetonitrile (PubChem CID 67885614) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 2-[(6aR,10aR)-5-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[(6aR,10aR)-5-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]acetonitrile
PubChem CID67885614
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name2-[(6aR,10aR)-5-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]acetonitrile
SMILESCCCN1CCC[C@@H]2c3cccc4c3c(c(COC)n4CC#N)C[C@H]21
InChIInChI=1S/C21H27N3O/c1-3-10-23-11-5-7-15-16-6-4-8-18-21(16)17(13-19(15)23)20(14-25-2)24(18)12-9-22/h4,6,8,15,19H,3,5,7,10-14H2,1-2H3/t15-,19-/m1/s1
InChIKeyWNLIULLMHMOJNQ-DNVCBOLYSA-N
XLogP3.83
TPSA41.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

3-[(6aR,10aR)-5-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-dimethylurea
CID 57147810
methyl (6aR,10aR)-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4-carboxylate
CID 67885308
methyl (6aR,10aR)-5-(hydroxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4-carboxylate
CID 67885465
(6aR)-4-isothiocyanato-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline
CID 57274660
N-[(6aR,10aR)-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-2-methylpropanamide
CID 57257675
3-[(6aR,10aR)-5,7-dipropyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57201760
3-[(6aR,10aR)-5-(1-hydroxypropyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57284103
3-[(6aR,10aR)-5-(2-hydroxypropan-2-yl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57147787
(4aR,10bS)-4-propyl-1,2,3,4a,5,10b-hexahydrothiochromeno[3,4-b]pyridine
CID 18603883
N-[(6aR,10aR)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]imidazole-1-carboxamide;di(imidazol-1-yl)methanone
CID 67689869
3-[(6aR,10aR)-5,7-diethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57307435
3-[(6aR,10aR)-7-ethyl-5-(morpholin-4-ylmethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57186554

Frequently Asked Questions

What is the IUPAC name of 2-[(6aR,10aR)-5-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]acetonitrile?
The IUPAC name of 2-[(6aR,10aR)-5-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]acetonitrile (CID 67885614) is 2-[(6aR,10aR)-5-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]acetonitrile.
What is the SMILES notation for 2-[(6aR,10aR)-5-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]acetonitrile?
The canonical SMILES for 2-[(6aR,10aR)-5-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]acetonitrile is CCCN1CCC[C@@H]2c3cccc4c3c(c(COC)n4CC#N)C[C@H]21.
What is the InChIKey of 2-[(6aR,10aR)-5-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]acetonitrile?
The InChIKey is WNLIULLMHMOJNQ-DNVCBOLYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-3-10-23-11-5-7-15-16-6-4-8-18-21(16)17(13-19(15)23)20(14-25-2)24(18)12-9-22/h4,6,8,15,19H,3,5,7,10-14H2,1-2H3/t15-,19-/m1/s1.
What are the key properties of 2-[(6aR,10aR)-5-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]acetonitrile?
2-[(6aR,10aR)-5-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]acetonitrile has a molecular weight of 337.47 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6aR,10aR)-5-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]acetonitrile is sourced from PubChem (CID 67885614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).