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

C22H25ClN2O — CID 21129483

IUPAC10-[3-(4-chloro-3-methylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
SMILESCc1cc(OCCCc2cccc3[nH]c4c(c23)CCNCC4)ccc1Cl
InChIInChI=1S/C22H25ClN2O/c1-15-14-17(7-8-19(15)23)26-13-3-5-16-4-2-6-21-22(16)18-9-11-24-12-10-20(18)25-21/h2,4,6-8,14,24-25H,3,5,9-13H2,1H3
InChIKeyUBAPGQNGVJHMEC-UHFFFAOYSA-N
MW368.91 g/mol
LogP4.83
Rot. Bonds5

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

10-[3-(4-chloro-3-methylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole (PubChem CID 21129483) has the molecular formula C22H25ClN2O and a molecular weight of 368.91 g/mol. Its IUPAC name is 10-[3-(4-chloro-3-methylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole.

Molecular Properties

Compound Name10-[3-(4-chloro-3-methylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
PubChem CID21129483
Molecular FormulaC22H25ClN2O
Molecular Weight368.91 g/mol
Exact Mass368.17
IUPAC Name10-[3-(4-chloro-3-methylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
SMILESCc1cc(OCCCc2cccc3[nH]c4c(c23)CCNCC4)ccc1Cl
InChIInChI=1S/C22H25ClN2O/c1-15-14-17(7-8-19(15)23)26-13-3-5-16-4-2-6-21-22(16)18-9-11-24-12-10-20(18)25-21/h2,4,6-8,14,24-25H,3,5,9-13H2,1H3
InChIKeyUBAPGQNGVJHMEC-UHFFFAOYSA-N
XLogP4.83
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 54.83
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-(4-chloro-3-methylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
The IUPAC name of 10-[3-(4-chloro-3-methylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole (CID 21129483) is 10-[3-(4-chloro-3-methylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole.
What is the SMILES notation for 10-[3-(4-chloro-3-methylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
The canonical SMILES for 10-[3-(4-chloro-3-methylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole is Cc1cc(OCCCc2cccc3[nH]c4c(c23)CCNCC4)ccc1Cl.
What is the InChIKey of 10-[3-(4-chloro-3-methylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
The InChIKey is UBAPGQNGVJHMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O/c1-15-14-17(7-8-19(15)23)26-13-3-5-16-4-2-6-21-22(16)18-9-11-24-12-10-20(18)25-21/h2,4,6-8,14,24-25H,3,5,9-13H2,1H3.
What are the key properties of 10-[3-(4-chloro-3-methylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
10-[3-(4-chloro-3-methylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole has a molecular weight of 368.91 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(4-chloro-3-methylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole is sourced from PubChem (CID 21129483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).