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

C18H17Cl3N2 — CID 22396959

IUPAC10-(3,4-dichlorophenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride
SMILESCl.Clc1ccc(-c2cccc3[nH]c4c(c23)CCNCC4)cc1Cl
InChIInChI=1S/C18H16Cl2N2.ClH/c19-14-5-4-11(10-15(14)20)12-2-1-3-17-18(12)13-6-8-21-9-7-16(13)22-17;/h1-5,10,21-22H,6-9H2;1H
InChIKeyUVKMQRLJLPKTRH-UHFFFAOYSA-N
MW367.71 g/mol
LogP5.25
Rot. Bonds1

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

10-(3,4-dichlorophenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride (PubChem CID 22396959) has the molecular formula C18H17Cl3N2 and a molecular weight of 367.71 g/mol. Its IUPAC name is 10-(3,4-dichlorophenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride.

Molecular Properties

Compound Name10-(3,4-dichlorophenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride
PubChem CID22396959
Molecular FormulaC18H17Cl3N2
Molecular Weight367.71 g/mol
Exact Mass366.05
IUPAC Name10-(3,4-dichlorophenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride
SMILESCl.Clc1ccc(-c2cccc3[nH]c4c(c23)CCNCC4)cc1Cl
InChIInChI=1S/C18H16Cl2N2.ClH/c19-14-5-4-11(10-15(14)20)12-2-1-3-17-18(12)13-6-8-21-9-7-16(13)22-17;/h1-5,10,21-22H,6-9H2;1H
InChIKeyUVKMQRLJLPKTRH-UHFFFAOYSA-N
XLogP5.25
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.71
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 10-(3,4-dichlorophenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride?
The IUPAC name of 10-(3,4-dichlorophenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride (CID 22396959) is 10-(3,4-dichlorophenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride.
What is the SMILES notation for 10-(3,4-dichlorophenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride?
The canonical SMILES for 10-(3,4-dichlorophenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride is Cl.Clc1ccc(-c2cccc3[nH]c4c(c23)CCNCC4)cc1Cl.
What is the InChIKey of 10-(3,4-dichlorophenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride?
The InChIKey is UVKMQRLJLPKTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2.ClH/c19-14-5-4-11(10-15(14)20)12-2-1-3-17-18(12)13-6-8-21-9-7-16(13)22-17;/h1-5,10,21-22H,6-9H2;1H.
What are the key properties of 10-(3,4-dichlorophenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride?
10-(3,4-dichlorophenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride has a molecular weight of 367.71 g/mol, XLogP of 5.25, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3,4-dichlorophenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride is sourced from PubChem (CID 22396959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).