8,10-dichloro-6-(2-quinolin-5-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole

C23H21Cl2N3O — CID 22396967

IUPAC8,10-dichloro-6-(2-quinolin-5-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
SMILESClc1cc(Cl)c2c3c(n(CCOc4cccc5ncccc45)c2c1)CCNCC3
InChIInChI=1S/C23H21Cl2N3O/c24-15-13-18(25)23-17-6-9-26-10-7-20(17)28(21(23)14-15)11-12-29-22-5-1-4-19-16(22)3-2-8-27-19/h1-5,8,13-14,26H,6-7,9-12H2
InChIKeyJNVHERTZXWUAOB-UHFFFAOYSA-N
MW426.35 g/mol
LogP5.26
Rot. Bonds4

About 8,10-dichloro-6-(2-quinolin-5-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole

8,10-dichloro-6-(2-quinolin-5-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole (PubChem CID 22396967) has the molecular formula C23H21Cl2N3O and a molecular weight of 426.35 g/mol. Its IUPAC name is 8,10-dichloro-6-(2-quinolin-5-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole.

Molecular Properties

Compound Name8,10-dichloro-6-(2-quinolin-5-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
PubChem CID22396967
Molecular FormulaC23H21Cl2N3O
Molecular Weight426.35 g/mol
Exact Mass425.11
IUPAC Name8,10-dichloro-6-(2-quinolin-5-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
SMILESClc1cc(Cl)c2c3c(n(CCOc4cccc5ncccc45)c2c1)CCNCC3
InChIInChI=1S/C23H21Cl2N3O/c24-15-13-18(25)23-17-6-9-26-10-7-20(17)28(21(23)14-15)11-12-29-22-5-1-4-19-16(22)3-2-8-27-19/h1-5,8,13-14,26H,6-7,9-12H2
InChIKeyJNVHERTZXWUAOB-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

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Frequently Asked Questions

What is the IUPAC name of 8,10-dichloro-6-(2-quinolin-5-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
The IUPAC name of 8,10-dichloro-6-(2-quinolin-5-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole (CID 22396967) is 8,10-dichloro-6-(2-quinolin-5-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole.
What is the SMILES notation for 8,10-dichloro-6-(2-quinolin-5-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
The canonical SMILES for 8,10-dichloro-6-(2-quinolin-5-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole is Clc1cc(Cl)c2c3c(n(CCOc4cccc5ncccc45)c2c1)CCNCC3.
What is the InChIKey of 8,10-dichloro-6-(2-quinolin-5-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
The InChIKey is JNVHERTZXWUAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O/c24-15-13-18(25)23-17-6-9-26-10-7-20(17)28(21(23)14-15)11-12-29-22-5-1-4-19-16(22)3-2-8-27-19/h1-5,8,13-14,26H,6-7,9-12H2.
What are the key properties of 8,10-dichloro-6-(2-quinolin-5-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
8,10-dichloro-6-(2-quinolin-5-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 8,10-dichloro-6-(2-quinolin-5-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole is sourced from PubChem (CID 22396967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).