(6aR)-4-isothiocyanato-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline

C19H23N3S — CID 57274660

IUPAC(6aR)-4-isothiocyanato-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline
SMILESCCCN1CCCC2c3cccc4c3c(c(C)n4N=C=S)C[C@H]21
InChIInChI=1S/C19H23N3S/c1-3-9-21-10-5-7-14-15-6-4-8-17-19(15)16(11-18(14)21)13(2)22(17)20-12-23/h4,6,8,14,18H,3,5,7,9-11H2,1-2H3/t14?,18-/m1/s1
InChIKeyXYVFGGOAXCWDSF-XPKAQORNSA-N
MW325.48 g/mol
LogP4.33
Rot. Bonds3

About (6aR)-4-isothiocyanato-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline

(6aR)-4-isothiocyanato-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline (PubChem CID 57274660) has the molecular formula C19H23N3S and a molecular weight of 325.48 g/mol. Its IUPAC name is (6aR)-4-isothiocyanato-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline.

Molecular Properties

Compound Name(6aR)-4-isothiocyanato-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline
PubChem CID57274660
Molecular FormulaC19H23N3S
Molecular Weight325.48 g/mol
Exact Mass325.16
IUPAC Name(6aR)-4-isothiocyanato-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline
SMILESCCCN1CCCC2c3cccc4c3c(c(C)n4N=C=S)C[C@H]21
InChIInChI=1S/C19H23N3S/c1-3-9-21-10-5-7-14-15-6-4-8-17-19(15)16(11-18(14)21)13(2)22(17)20-12-23/h4,6,8,14,18H,3,5,7,9-11H2,1-2H3/t14?,18-/m1/s1
InChIKeyXYVFGGOAXCWDSF-XPKAQORNSA-N
XLogP4.33
TPSA20.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (6aR)-4-isothiocyanato-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline with MolForge

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Related Compounds

2-[(6aR,10aR)-5-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]acetonitrile
CID 67885614
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
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
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-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-dimethylurea
CID 57147810
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
3-[(6aR,10aR)-5,7-diethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57307435
(6aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline
CID 67108392

Frequently Asked Questions

What is the IUPAC name of (6aR)-4-isothiocyanato-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline?
The IUPAC name of (6aR)-4-isothiocyanato-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline (CID 57274660) is (6aR)-4-isothiocyanato-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline.
What is the SMILES notation for (6aR)-4-isothiocyanato-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline?
The canonical SMILES for (6aR)-4-isothiocyanato-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline is CCCN1CCCC2c3cccc4c3c(c(C)n4N=C=S)C[C@H]21.
What is the InChIKey of (6aR)-4-isothiocyanato-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline?
The InChIKey is XYVFGGOAXCWDSF-XPKAQORNSA-N. The full InChI is InChI=1S/C19H23N3S/c1-3-9-21-10-5-7-14-15-6-4-8-17-19(15)16(11-18(14)21)13(2)22(17)20-12-23/h4,6,8,14,18H,3,5,7,9-11H2,1-2H3/t14?,18-/m1/s1.
What are the key properties of (6aR)-4-isothiocyanato-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline?
(6aR)-4-isothiocyanato-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline has a molecular weight of 325.48 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-4-isothiocyanato-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline is sourced from PubChem (CID 57274660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).