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

C24H26Cl2N2O — CID 22396799

IUPAC7,8-dichloro-6-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
SMILESClc1ccc2c3c(n(CCOc4ccc5c(c4)CCCC5)c2c1Cl)CCNCC3
InChIInChI=1S/C24H26Cl2N2O/c25-21-8-7-20-19-9-11-27-12-10-22(19)28(24(20)23(21)26)13-14-29-18-6-5-16-3-1-2-4-17(16)15-18/h5-8,15,27H,1-4,9-14H2
InChIKeyKKEUIWOFRDXDKI-UHFFFAOYSA-N
MW429.39 g/mol
LogP5.59
Rot. Bonds4

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

7,8-dichloro-6-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole (PubChem CID 22396799) has the molecular formula C24H26Cl2N2O and a molecular weight of 429.39 g/mol. Its IUPAC name is 7,8-dichloro-6-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole.

Molecular Properties

Compound Name7,8-dichloro-6-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
PubChem CID22396799
Molecular FormulaC24H26Cl2N2O
Molecular Weight429.39 g/mol
Exact Mass428.14
IUPAC Name7,8-dichloro-6-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
SMILESClc1ccc2c3c(n(CCOc4ccc5c(c4)CCCC5)c2c1Cl)CCNCC3
InChIInChI=1S/C24H26Cl2N2O/c25-21-8-7-20-19-9-11-27-12-10-22(19)28(24(20)23(21)26)13-14-29-18-6-5-16-3-1-2-4-17(16)15-18/h5-8,15,27H,1-4,9-14H2
InChIKeyKKEUIWOFRDXDKI-UHFFFAOYSA-N
XLogP5.59
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.39
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7,8-dichloro-6-(2-quinolin-7-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
CID 22396792
6-[2-(1,3-benzodioxol-5-yloxy)ethyl]-7,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
CID 22396608
4-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]piperidine
CID 26192461
1-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-2-methylimidazole
CID 82084910
1-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]pyrrolidin-2-one
CID 82132664
6-[3-(4-bromophenoxy)propyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
CID 91485829
1-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]benzimidazole
CID 934444
5-(6-chlorohexoxy)-2,3-dihydro-1H-indene
CID 63499663
7-[3-[4-(4-chlorophenyl)piperidin-1-yl]propoxy]-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride
CID 44536677
10-[2-(4-methoxyphenoxy)ethoxy]-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene
CID 22503750
9-[3-(4-chlorophenoxy)propyl]-8-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
CID 155511584
8,9-dichloro-6-(2-isoquinolin-5-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
CID 22396845

Frequently Asked Questions

What is the IUPAC name of 7,8-dichloro-6-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
The IUPAC name of 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) is 7,8-dichloro-6-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole.
What is the SMILES notation for 7,8-dichloro-6-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
The canonical SMILES for 7,8-dichloro-6-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole is Clc1ccc2c3c(n(CCOc4ccc5c(c4)CCCC5)c2c1Cl)CCNCC3.
What is the InChIKey of 7,8-dichloro-6-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
The InChIKey is KKEUIWOFRDXDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N2O/c25-21-8-7-20-19-9-11-27-12-10-22(19)28(24(20)23(21)26)13-14-29-18-6-5-16-3-1-2-4-17(16)15-18/h5-8,15,27H,1-4,9-14H2.
What are the key properties of 7,8-dichloro-6-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
7,8-dichloro-6-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole has a molecular weight of 429.39 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dichloro-6-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole is sourced from PubChem (CID 22396799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).