11-[2-(2-methoxyphenoxy)ethyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole;hydrochloride

C21H25ClN2O2 — CID 22720592

IUPAC11-[2-(2-methoxyphenoxy)ethyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole;hydrochloride
SMILESCOc1ccccc1OCCc1c2n(c3ccccc13)CCNCC2.Cl
InChIInChI=1S/C21H24N2O2.ClH/c1-24-20-8-4-5-9-21(20)25-15-11-17-16-6-2-3-7-18(16)23-14-13-22-12-10-19(17)23;/h2-9,22H,10-15H2,1H3;1H
InChIKeyWOFILRUQRKDJBN-UHFFFAOYSA-N
MW372.90 g/mol
LogP3.84
Rot. Bonds5

About 11-[2-(2-methoxyphenoxy)ethyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole;hydrochloride

11-[2-(2-methoxyphenoxy)ethyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole;hydrochloride (PubChem CID 22720592) has the molecular formula C21H25ClN2O2 and a molecular weight of 372.90 g/mol. Its IUPAC name is 11-[2-(2-methoxyphenoxy)ethyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole;hydrochloride.

Molecular Properties

Compound Name11-[2-(2-methoxyphenoxy)ethyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole;hydrochloride
PubChem CID22720592
Molecular FormulaC21H25ClN2O2
Molecular Weight372.90 g/mol
Exact Mass372.16
IUPAC Name11-[2-(2-methoxyphenoxy)ethyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole;hydrochloride
SMILESCOc1ccccc1OCCc1c2n(c3ccccc13)CCNCC2.Cl
InChIInChI=1S/C21H24N2O2.ClH/c1-24-20-8-4-5-9-21(20)25-15-11-17-16-6-2-3-7-18(16)23-14-13-22-12-10-19(17)23;/h2-9,22H,10-15H2,1H3;1H
InChIKeyWOFILRUQRKDJBN-UHFFFAOYSA-N
XLogP3.84
TPSA35.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(2-methoxyphenoxy)propan-2-yl]piperazine;dihydrochloride
CID 82021730
1-[2-[3-(2-methoxyphenoxy)propoxy]ethyl]piperazine
CID 82353822
3-(6-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indol-10-yl)propanoic acid
CID 84743259
1-[2-(2-methoxyphenoxy)ethyl]piperidine
CID 867242
1-[2-(2-methoxyphenoxy)ethyl]-1,4-diazaspiro[5.5]undecane;hydrochloride
CID 119933584
1-[2-(2-methoxyphenoxy)ethyl]piperazine-2-carbonitrile
CID 79085566
1-[2-(2-methoxyphenoxy)ethyl]-2-(2-methoxyphenyl)piperazine;hydrochloride
CID 120753829
2-(2-methylquinolin-8-yl)oxy-1-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)ethanone
CID 22720356
1-[2-(2-methoxyphenoxy)ethyl]piperidin-4-one
CID 19794408
1-[2-(2-methoxyphenyl)ethyl]piperazine;dihydrochloride
CID 52983547
3-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine;dihydrochloride
CID 155874929
9-[3-(2-methoxyphenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid
CID 155537612

Frequently Asked Questions

What is the IUPAC name of 11-[2-(2-methoxyphenoxy)ethyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole;hydrochloride?
The IUPAC name of 11-[2-(2-methoxyphenoxy)ethyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole;hydrochloride (CID 22720592) is 11-[2-(2-methoxyphenoxy)ethyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole;hydrochloride.
What is the SMILES notation for 11-[2-(2-methoxyphenoxy)ethyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole;hydrochloride?
The canonical SMILES for 11-[2-(2-methoxyphenoxy)ethyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole;hydrochloride is COc1ccccc1OCCc1c2n(c3ccccc13)CCNCC2.Cl.
What is the InChIKey of 11-[2-(2-methoxyphenoxy)ethyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole;hydrochloride?
The InChIKey is WOFILRUQRKDJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2.ClH/c1-24-20-8-4-5-9-21(20)25-15-11-17-16-6-2-3-7-18(16)23-14-13-22-12-10-19(17)23;/h2-9,22H,10-15H2,1H3;1H.
What are the key properties of 11-[2-(2-methoxyphenoxy)ethyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole;hydrochloride?
11-[2-(2-methoxyphenoxy)ethyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole;hydrochloride has a molecular weight of 372.90 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(2-methoxyphenoxy)ethyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole;hydrochloride is sourced from PubChem (CID 22720592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).