10-[3-(2-ethylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole

C23H28N2O — CID 21129510

IUPAC10-[3-(2-ethylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
SMILESCCc1ccccc1OCCCc1cccc2[nH]c3c(c12)CCNCC3
InChIInChI=1S/C23H28N2O/c1-2-17-7-3-4-11-22(17)26-16-6-9-18-8-5-10-21-23(18)19-12-14-24-15-13-20(19)25-21/h3-5,7-8,10-11,24-25H,2,6,9,12-16H2,1H3
InChIKeyAZDTYXVQPVBMFM-UHFFFAOYSA-N
MW348.49 g/mol
LogP4.43
Rot. Bonds6

About 10-[3-(2-ethylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole

10-[3-(2-ethylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole (PubChem CID 21129510) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is 10-[3-(2-ethylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole.

Molecular Properties

Compound Name10-[3-(2-ethylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
PubChem CID21129510
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC Name10-[3-(2-ethylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
SMILESCCc1ccccc1OCCCc1cccc2[nH]c3c(c12)CCNCC3
InChIInChI=1S/C23H28N2O/c1-2-17-7-3-4-11-22(17)26-16-6-9-18-8-5-10-21-23(18)19-12-14-24-15-13-20(19)25-21/h3-5,7-8,10-11,24-25H,2,6,9,12-16H2,1H3
InChIKeyAZDTYXVQPVBMFM-UHFFFAOYSA-N
XLogP4.43
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-[3-(2-ethylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
The IUPAC name of 10-[3-(2-ethylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole (CID 21129510) is 10-[3-(2-ethylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole.
What is the SMILES notation for 10-[3-(2-ethylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
The canonical SMILES for 10-[3-(2-ethylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole is CCc1ccccc1OCCCc1cccc2[nH]c3c(c12)CCNCC3.
What is the InChIKey of 10-[3-(2-ethylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
The InChIKey is AZDTYXVQPVBMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O/c1-2-17-7-3-4-11-22(17)26-16-6-9-18-8-5-10-21-23(18)19-12-14-24-15-13-20(19)25-21/h3-5,7-8,10-11,24-25H,2,6,9,12-16H2,1H3.
What are the key properties of 10-[3-(2-ethylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
10-[3-(2-ethylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole has a molecular weight of 348.49 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(2-ethylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole is sourced from PubChem (CID 21129510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).