N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-amine

C21H23N3O2 — CID 138711566

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-amine
SMILESCn1c2c(c3ccc(Nc4ccc5c(c4)OCCO5)cc31)CCNCC2
InChIInChI=1S/C21H23N3O2/c1-24-18-7-9-22-8-6-17(18)16-4-2-14(12-19(16)24)23-15-3-5-20-21(13-15)26-11-10-25-20/h2-5,12-13,22-23H,6-11H2,1H3
InChIKeyAXOPEVGIQMPYDL-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.38
Rot. Bonds2

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-amine

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-amine (PubChem CID 138711566) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-amine
PubChem CID138711566
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-amine
SMILESCn1c2c(c3ccc(Nc4ccc5c(c4)OCCO5)cc31)CCNCC2
InChIInChI=1S/C21H23N3O2/c1-24-18-7-9-22-8-6-17(18)16-4-2-14(12-19(16)24)23-15-3-5-20-21(13-15)26-11-10-25-20/h2-5,12-13,22-23H,6-11H2,1H3
InChIKeyAXOPEVGIQMPYDL-UHFFFAOYSA-N
XLogP3.38
TPSA47.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-amine (CID 138711566) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-amine is Cn1c2c(c3ccc(Nc4ccc5c(c4)OCCO5)cc31)CCNCC2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-amine?
The InChIKey is AXOPEVGIQMPYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-24-18-7-9-22-8-6-17(18)16-4-2-14(12-19(16)24)23-15-3-5-20-21(13-15)26-11-10-25-20/h2-5,12-13,22-23H,6-11H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-amine?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-amine has a molecular weight of 349.43 g/mol, XLogP of 3.38, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-amine is sourced from PubChem (CID 138711566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).