2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide;hydrochloride

C24H28ClN3O — CID 22396833

IUPAC2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide;hydrochloride
SMILESCl.O=C(Cn1c2c(c3ccccc31)CCNCC2)Nc1cccc2c1CCCC2
InChIInChI=1S/C24H27N3O.ClH/c28-24(26-21-10-5-7-17-6-1-2-8-18(17)21)16-27-22-11-4-3-9-19(22)20-12-14-25-15-13-23(20)27;/h3-5,7,9-11,25H,1-2,6,8,12-16H2,(H,26,28);1H
InChIKeyVRFLRMZYVJERHW-UHFFFAOYSA-N
MW409.96 g/mol
LogP4.27
Rot. Bonds3

About 2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide;hydrochloride

2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide;hydrochloride (PubChem CID 22396833) has the molecular formula C24H28ClN3O and a molecular weight of 409.96 g/mol. Its IUPAC name is 2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide;hydrochloride
PubChem CID22396833
Molecular FormulaC24H28ClN3O
Molecular Weight409.96 g/mol
Exact Mass409.19
IUPAC Name2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide;hydrochloride
SMILESCl.O=C(Cn1c2c(c3ccccc31)CCNCC2)Nc1cccc2c1CCCC2
InChIInChI=1S/C24H27N3O.ClH/c28-24(26-21-10-5-7-17-6-1-2-8-18(17)21)16-27-22-11-4-3-9-19(22)20-12-14-25-15-13-23(20)27;/h3-5,7,9-11,25H,1-2,6,8,12-16H2,(H,26,28);1H
InChIKeyVRFLRMZYVJERHW-UHFFFAOYSA-N
XLogP4.27
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.96
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide;hydrochloride?
The IUPAC name of 2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide;hydrochloride (CID 22396833) is 2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide;hydrochloride.
What is the SMILES notation for 2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide;hydrochloride?
The canonical SMILES for 2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide;hydrochloride is Cl.O=C(Cn1c2c(c3ccccc31)CCNCC2)Nc1cccc2c1CCCC2.
What is the InChIKey of 2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide;hydrochloride?
The InChIKey is VRFLRMZYVJERHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O.ClH/c28-24(26-21-10-5-7-17-6-1-2-8-18(17)21)16-27-22-11-4-3-9-19(22)20-12-14-25-15-13-23(20)27;/h3-5,7,9-11,25H,1-2,6,8,12-16H2,(H,26,28);1H.
What are the key properties of 2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide;hydrochloride?
2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide;hydrochloride has a molecular weight of 409.96 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide;hydrochloride is sourced from PubChem (CID 22396833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).