chloromethane;10-chloro-7-(2-quinolin-8-yloxyethyl)-1,2,3,4,5,6-hexahydroazocino[5,4-b]indole

C25H27Cl2N3O — CID 142130600

IUPACchloromethane;10-chloro-7-(2-quinolin-8-yloxyethyl)-1,2,3,4,5,6-hexahydroazocino[5,4-b]indole
SMILESCCl.Clc1ccc2c(c1)c1c(n2CCOc2cccc3cccnc23)CCCNCC1
InChIInChI=1S/C24H24ClN3O.CH3Cl/c25-18-8-9-22-20(16-18)19-10-13-26-11-3-6-21(19)28(22)14-15-29-23-7-1-4-17-5-2-12-27-24(17)23;1-2/h1-2,4-5,7-9,12,16,26H,3,6,10-11,13-15H2;1H3
InChIKeyVLFMWMDAVKQLOJ-UHFFFAOYSA-N
MW456.42 g/mol
LogP5.86
Rot. Bonds4

About chloromethane;10-chloro-7-(2-quinolin-8-yloxyethyl)-1,2,3,4,5,6-hexahydroazocino[5,4-b]indole

chloromethane;10-chloro-7-(2-quinolin-8-yloxyethyl)-1,2,3,4,5,6-hexahydroazocino[5,4-b]indole (PubChem CID 142130600) has the molecular formula C25H27Cl2N3O and a molecular weight of 456.42 g/mol. Its IUPAC name is chloromethane;10-chloro-7-(2-quinolin-8-yloxyethyl)-1,2,3,4,5,6-hexahydroazocino[5,4-b]indole.

Molecular Properties

Compound Namechloromethane;10-chloro-7-(2-quinolin-8-yloxyethyl)-1,2,3,4,5,6-hexahydroazocino[5,4-b]indole
PubChem CID142130600
Molecular FormulaC25H27Cl2N3O
Molecular Weight456.42 g/mol
Exact Mass455.15
IUPAC Namechloromethane;10-chloro-7-(2-quinolin-8-yloxyethyl)-1,2,3,4,5,6-hexahydroazocino[5,4-b]indole
SMILESCCl.Clc1ccc2c(c1)c1c(n2CCOc2cccc3cccnc23)CCCNCC1
InChIInChI=1S/C24H24ClN3O.CH3Cl/c25-18-8-9-22-20(16-18)19-10-13-26-11-3-6-21(19)28(22)14-15-29-23-7-1-4-17-5-2-12-27-24(17)23;1-2/h1-2,4-5,7-9,12,16,26H,3,6,10-11,13-15H2;1H3
InChIKeyVLFMWMDAVKQLOJ-UHFFFAOYSA-N
XLogP5.86
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.42
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze chloromethane;10-chloro-7-(2-quinolin-8-yloxyethyl)-1,2,3,4,5,6-hexahydroazocino[5,4-b]indole with MolForge

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Related Compounds

8,9-dichloro-6-(2-isoquinolin-5-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
CID 22396845
8,10-dichloro-6-(2-quinolin-5-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
CID 22396967
8-(2-piperazin-1-ylethoxy)quinoline
CID 24849055
10,11-dichloro-7-[2-(8H-cyclohepta[b]pyridin-7-yloxy)ethyl]-1,2,3,4,5,6-hexahydroazocino[5,4-b]indole
CID 142130711
8-[4-(4-chloro-2-methylphenoxy)butoxy]quinoline
CID 2289108
7,8-dichloro-6-(2-quinolin-7-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
CID 22396792
8-[2-(4-methylpiperazin-1-yl)ethoxy]quinoline
CID 24849053
8-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]quinoline
CID 22036264
8-[2-(2,6-dichlorophenoxy)ethoxy]quinoline
CID 2283916
8-chloro-5-[2-(6-methyl-3-pyridinyl)ethyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole
CID 123644290
8-[2-[2-(3-chlorophenoxy)ethoxy]ethoxy]quinoline
CID 2284547
2-quinolin-8-yloxyethanamine
CID 17174906

Frequently Asked Questions

What is the IUPAC name of chloromethane;10-chloro-7-(2-quinolin-8-yloxyethyl)-1,2,3,4,5,6-hexahydroazocino[5,4-b]indole?
The IUPAC name of chloromethane;10-chloro-7-(2-quinolin-8-yloxyethyl)-1,2,3,4,5,6-hexahydroazocino[5,4-b]indole (CID 142130600) is chloromethane;10-chloro-7-(2-quinolin-8-yloxyethyl)-1,2,3,4,5,6-hexahydroazocino[5,4-b]indole.
What is the SMILES notation for chloromethane;10-chloro-7-(2-quinolin-8-yloxyethyl)-1,2,3,4,5,6-hexahydroazocino[5,4-b]indole?
The canonical SMILES for chloromethane;10-chloro-7-(2-quinolin-8-yloxyethyl)-1,2,3,4,5,6-hexahydroazocino[5,4-b]indole is CCl.Clc1ccc2c(c1)c1c(n2CCOc2cccc3cccnc23)CCCNCC1.
What is the InChIKey of chloromethane;10-chloro-7-(2-quinolin-8-yloxyethyl)-1,2,3,4,5,6-hexahydroazocino[5,4-b]indole?
The InChIKey is VLFMWMDAVKQLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O.CH3Cl/c25-18-8-9-22-20(16-18)19-10-13-26-11-3-6-21(19)28(22)14-15-29-23-7-1-4-17-5-2-12-27-24(17)23;1-2/h1-2,4-5,7-9,12,16,26H,3,6,10-11,13-15H2;1H3.
What are the key properties of chloromethane;10-chloro-7-(2-quinolin-8-yloxyethyl)-1,2,3,4,5,6-hexahydroazocino[5,4-b]indole?
chloromethane;10-chloro-7-(2-quinolin-8-yloxyethyl)-1,2,3,4,5,6-hexahydroazocino[5,4-b]indole has a molecular weight of 456.42 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;10-chloro-7-(2-quinolin-8-yloxyethyl)-1,2,3,4,5,6-hexahydroazocino[5,4-b]indole is sourced from PubChem (CID 142130600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).