10-(3-methoxyphenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride

C19H21ClN2O — CID 22396621

IUPAC10-(3-methoxyphenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride
SMILESCOc1cccc(-c2cccc3[nH]c4c(c23)CCNCC4)c1.Cl
InChIInChI=1S/C19H20N2O.ClH/c1-22-14-5-2-4-13(12-14)15-6-3-7-18-19(15)16-8-10-20-11-9-17(16)21-18;/h2-7,12,20-21H,8-11H2,1H3;1H
InChIKeyISVXEUDRDBMQIB-UHFFFAOYSA-N
MW328.84 g/mol
LogP3.95
Rot. Bonds2

About 10-(3-methoxyphenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride

10-(3-methoxyphenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride (PubChem CID 22396621) has the molecular formula C19H21ClN2O and a molecular weight of 328.84 g/mol. Its IUPAC name is 10-(3-methoxyphenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride.

Molecular Properties

Compound Name10-(3-methoxyphenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride
PubChem CID22396621
Molecular FormulaC19H21ClN2O
Molecular Weight328.84 g/mol
Exact Mass328.13
IUPAC Name10-(3-methoxyphenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride
SMILESCOc1cccc(-c2cccc3[nH]c4c(c23)CCNCC4)c1.Cl
InChIInChI=1S/C19H20N2O.ClH/c1-22-14-5-2-4-13(12-14)15-6-3-7-18-19(15)16-8-10-20-11-9-17(16)21-18;/h2-7,12,20-21H,8-11H2,1H3;1H
InChIKeyISVXEUDRDBMQIB-UHFFFAOYSA-N
XLogP3.95
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.84
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 10-(3-methoxyphenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride?
The IUPAC name of 10-(3-methoxyphenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride (CID 22396621) is 10-(3-methoxyphenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride.
What is the SMILES notation for 10-(3-methoxyphenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride?
The canonical SMILES for 10-(3-methoxyphenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride is COc1cccc(-c2cccc3[nH]c4c(c23)CCNCC4)c1.Cl.
What is the InChIKey of 10-(3-methoxyphenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride?
The InChIKey is ISVXEUDRDBMQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O.ClH/c1-22-14-5-2-4-13(12-14)15-6-3-7-18-19(15)16-8-10-20-11-9-17(16)21-18;/h2-7,12,20-21H,8-11H2,1H3;1H.
What are the key properties of 10-(3-methoxyphenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride?
10-(3-methoxyphenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride has a molecular weight of 328.84 g/mol, XLogP of 3.95, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-methoxyphenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride is sourced from PubChem (CID 22396621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).