6-[2-(1,3-benzodioxol-5-yloxy)ethyl]-7,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole

C21H20Cl2N2O3 — CID 22396608

IUPAC6-[2-(1,3-benzodioxol-5-yloxy)ethyl]-7,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
SMILESClc1ccc(Cl)c2c1c1c(n2CCOc2ccc3c(c2)OCO3)CCNCC1
InChIInChI=1S/C21H20Cl2N2O3/c22-15-2-3-16(23)21-20(15)14-5-7-24-8-6-17(14)25(21)9-10-26-13-1-4-18-19(11-13)28-12-27-18/h1-4,11,24H,5-10,12H2
InChIKeyDNGHBQUKYKWFQA-UHFFFAOYSA-N
MW419.31 g/mol
LogP4.44
Rot. Bonds4

About 6-[2-(1,3-benzodioxol-5-yloxy)ethyl]-7,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole

6-[2-(1,3-benzodioxol-5-yloxy)ethyl]-7,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole (PubChem CID 22396608) has the molecular formula C21H20Cl2N2O3 and a molecular weight of 419.31 g/mol. Its IUPAC name is 6-[2-(1,3-benzodioxol-5-yloxy)ethyl]-7,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole.

Molecular Properties

Compound Name6-[2-(1,3-benzodioxol-5-yloxy)ethyl]-7,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
PubChem CID22396608
Molecular FormulaC21H20Cl2N2O3
Molecular Weight419.31 g/mol
Exact Mass418.09
IUPAC Name6-[2-(1,3-benzodioxol-5-yloxy)ethyl]-7,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
SMILESClc1ccc(Cl)c2c1c1c(n2CCOc2ccc3c(c2)OCO3)CCNCC1
InChIInChI=1S/C21H20Cl2N2O3/c22-15-2-3-16(23)21-20(15)14-5-7-24-8-6-17(14)25(21)9-10-26-13-1-4-18-19(11-13)28-12-27-18/h1-4,11,24H,5-10,12H2
InChIKeyDNGHBQUKYKWFQA-UHFFFAOYSA-N
XLogP4.44
TPSA44.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[2-(1,3-benzodioxol-5-yloxy)ethyl]-7,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole with MolForge

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Related Compounds

1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1,4-diazepane
CID 82091513
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
7,8-dichloro-6-(2-quinolin-7-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
CID 22396792
10-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride
CID 22396657
3-[2-(1,3-benzodioxol-5-yloxy)ethyl]azetidine
CID 107391556
5-but-3-enoxy-1,3-benzodioxole
CID 10511936
2-[2-[2-(1,3-benzodioxol-5-yloxy)ethoxy]ethoxy]ethanamine
CID 82353580
N-(7,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide
CID 158022512
1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-4-(2-chlorophenyl)piperazine
CID 16884222
2-[4-[3-(1,3-benzodioxol-5-yloxy)propyl]piperazin-1-yl]pyrimidine
CID 13309342
3-[2-(1,3-benzodioxol-5-yloxy)ethoxy]aniline
CID 39372047
2-[2-(1,3-benzodioxol-5-yloxy)ethyl]cyclopentan-1-one
CID 79565192

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1,3-benzodioxol-5-yloxy)ethyl]-7,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
The IUPAC name of 6-[2-(1,3-benzodioxol-5-yloxy)ethyl]-7,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole (CID 22396608) is 6-[2-(1,3-benzodioxol-5-yloxy)ethyl]-7,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole.
What is the SMILES notation for 6-[2-(1,3-benzodioxol-5-yloxy)ethyl]-7,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
The canonical SMILES for 6-[2-(1,3-benzodioxol-5-yloxy)ethyl]-7,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole is Clc1ccc(Cl)c2c1c1c(n2CCOc2ccc3c(c2)OCO3)CCNCC1.
What is the InChIKey of 6-[2-(1,3-benzodioxol-5-yloxy)ethyl]-7,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
The InChIKey is DNGHBQUKYKWFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O3/c22-15-2-3-16(23)21-20(15)14-5-7-24-8-6-17(14)25(21)9-10-26-13-1-4-18-19(11-13)28-12-27-18/h1-4,11,24H,5-10,12H2.
What are the key properties of 6-[2-(1,3-benzodioxol-5-yloxy)ethyl]-7,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
6-[2-(1,3-benzodioxol-5-yloxy)ethyl]-7,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole has a molecular weight of 419.31 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1,3-benzodioxol-5-yloxy)ethyl]-7,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole is sourced from PubChem (CID 22396608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).