7,8-dichloro-6-(2-quinolin-7-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole

C23H21Cl2N3O — CID 22396792

IUPAC7,8-dichloro-6-(2-quinolin-7-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
SMILESClc1ccc2c3c(n(CCOc4ccc5cccnc5c4)c2c1Cl)CCNCC3
InChIInChI=1S/C23H21Cl2N3O/c24-19-6-5-18-17-7-10-26-11-8-21(17)28(23(18)22(19)25)12-13-29-16-4-3-15-2-1-9-27-20(15)14-16/h1-6,9,14,26H,7-8,10-13H2
InChIKeyNLTSRAPWLNASJF-UHFFFAOYSA-N
MW426.35 g/mol
LogP5.26
Rot. Bonds4

About 7,8-dichloro-6-(2-quinolin-7-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole

7,8-dichloro-6-(2-quinolin-7-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole (PubChem CID 22396792) has the molecular formula C23H21Cl2N3O and a molecular weight of 426.35 g/mol. Its IUPAC name is 7,8-dichloro-6-(2-quinolin-7-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole.

Molecular Properties

Compound Name7,8-dichloro-6-(2-quinolin-7-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
PubChem CID22396792
Molecular FormulaC23H21Cl2N3O
Molecular Weight426.35 g/mol
Exact Mass425.11
IUPAC Name7,8-dichloro-6-(2-quinolin-7-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
SMILESClc1ccc2c3c(n(CCOc4ccc5cccnc5c4)c2c1Cl)CCNCC3
InChIInChI=1S/C23H21Cl2N3O/c24-19-6-5-18-17-7-10-26-11-8-21(17)28(23(18)22(19)25)12-13-29-16-4-3-15-2-1-9-27-20(15)14-16/h1-6,9,14,26H,7-8,10-13H2
InChIKeyNLTSRAPWLNASJF-UHFFFAOYSA-N
XLogP5.26
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.35
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7,8-dichloro-6-(2-quinolin-7-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole with MolForge

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Related Compounds

7,8-dichloro-6-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
CID 22396799
6-[2-(1,3-benzodioxol-5-yloxy)ethyl]-7,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
CID 22396608
8,10-dichloro-6-(2-quinolin-5-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
CID 22396967
8,9-dichloro-6-(2-isoquinolin-5-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
CID 22396845
1-piperazin-1-yl-2-quinolin-7-yloxyethanone
CID 107313752
7-[(2-chlorophenyl)methoxy]quinoline
CID 91807412
3-quinolin-7-yloxypropane-1-thiol
CID 107315768
5-amino-1-(2-quinolin-7-yloxyethyl)pyridin-2-one
CID 107313309
7-(3-pyrrolidin-2-ylpropoxy)quinoline
CID 107313758
7-[2-(4-phenoxypiperidin-1-yl)ethoxy]quinoline
CID 134242877
6-quinolin-7-yloxyhexan-1-ol
CID 107705479
3-quinolin-7-yloxypropanal
CID 107314214

Frequently Asked Questions

What is the IUPAC name of 7,8-dichloro-6-(2-quinolin-7-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
The IUPAC name of 7,8-dichloro-6-(2-quinolin-7-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole (CID 22396792) is 7,8-dichloro-6-(2-quinolin-7-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole.
What is the SMILES notation for 7,8-dichloro-6-(2-quinolin-7-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
The canonical SMILES for 7,8-dichloro-6-(2-quinolin-7-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole is Clc1ccc2c3c(n(CCOc4ccc5cccnc5c4)c2c1Cl)CCNCC3.
What is the InChIKey of 7,8-dichloro-6-(2-quinolin-7-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
The InChIKey is NLTSRAPWLNASJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O/c24-19-6-5-18-17-7-10-26-11-8-21(17)28(23(18)22(19)25)12-13-29-16-4-3-15-2-1-9-27-20(15)14-16/h1-6,9,14,26H,7-8,10-13H2.
What are the key properties of 7,8-dichloro-6-(2-quinolin-7-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
7,8-dichloro-6-(2-quinolin-7-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole has a molecular weight of 426.35 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dichloro-6-(2-quinolin-7-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole is sourced from PubChem (CID 22396792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).