1-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole

C22H24N2O3 — CID 139986030

IUPAC1-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
SMILESc1ccc2c3c([nH]c2c1)CCNCC3CCCOc1ccc2c(c1)OCO2
InChIInChI=1S/C22H24N2O3/c1-2-6-18-17(5-1)22-15(13-23-10-9-19(22)24-18)4-3-11-25-16-7-8-20-21(12-16)27-14-26-20/h1-2,5-8,12,15,23-24H,3-4,9-11,13-14H2
InChIKeyOALNDCHPLDMMHT-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.99
Rot. Bonds5

About 1-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole

1-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole (PubChem CID 139986030) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 1-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole.

Molecular Properties

Compound Name1-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
PubChem CID139986030
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name1-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
SMILESc1ccc2c3c([nH]c2c1)CCNCC3CCCOc1ccc2c(c1)OCO2
InChIInChI=1S/C22H24N2O3/c1-2-6-18-17(5-1)22-15(13-23-10-9-19(22)24-18)4-3-11-25-16-7-8-20-21(12-16)27-14-26-20/h1-2,5-8,12,15,23-24H,3-4,9-11,13-14H2
InChIKeyOALNDCHPLDMMHT-UHFFFAOYSA-N
XLogP3.99
TPSA55.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
The IUPAC name of 1-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole (CID 139986030) is 1-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole.
What is the SMILES notation for 1-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
The canonical SMILES for 1-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole is c1ccc2c3c([nH]c2c1)CCNCC3CCCOc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
The InChIKey is OALNDCHPLDMMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-2-6-18-17(5-1)22-15(13-23-10-9-19(22)24-18)4-3-11-25-16-7-8-20-21(12-16)27-14-26-20/h1-2,5-8,12,15,23-24H,3-4,9-11,13-14H2.
What are the key properties of 1-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
1-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole has a molecular weight of 364.45 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole is sourced from PubChem (CID 139986030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).