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

C18H18ClFN2 — CID 22396699

IUPAC10-(2-fluorophenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride
SMILESCl.Fc1ccccc1-c1cccc2[nH]c3c(c12)CCNCC3
InChIInChI=1S/C18H17FN2.ClH/c19-15-6-2-1-4-12(15)13-5-3-7-17-18(13)14-8-10-20-11-9-16(14)21-17;/h1-7,20-21H,8-11H2;1H
InChIKeySSGMWGRUZYRRAY-UHFFFAOYSA-N
MW316.81 g/mol
LogP4.08
Rot. Bonds1

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

10-(2-fluorophenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride (PubChem CID 22396699) has the molecular formula C18H18ClFN2 and a molecular weight of 316.81 g/mol. Its IUPAC name is 10-(2-fluorophenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride.

Molecular Properties

Compound Name10-(2-fluorophenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride
PubChem CID22396699
Molecular FormulaC18H18ClFN2
Molecular Weight316.81 g/mol
Exact Mass316.11
IUPAC Name10-(2-fluorophenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride
SMILESCl.Fc1ccccc1-c1cccc2[nH]c3c(c12)CCNCC3
InChIInChI=1S/C18H17FN2.ClH/c19-15-6-2-1-4-12(15)13-5-3-7-17-18(13)14-8-10-20-11-9-16(14)21-17;/h1-7,20-21H,8-11H2;1H
InChIKeySSGMWGRUZYRRAY-UHFFFAOYSA-N
XLogP4.08
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 10-(2-fluorophenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride?
The IUPAC name of 10-(2-fluorophenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride (CID 22396699) is 10-(2-fluorophenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride.
What is the SMILES notation for 10-(2-fluorophenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride?
The canonical SMILES for 10-(2-fluorophenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride is Cl.Fc1ccccc1-c1cccc2[nH]c3c(c12)CCNCC3.
What is the InChIKey of 10-(2-fluorophenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride?
The InChIKey is SSGMWGRUZYRRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2.ClH/c19-15-6-2-1-4-12(15)13-5-3-7-17-18(13)14-8-10-20-11-9-16(14)21-17;/h1-7,20-21H,8-11H2;1H.
What are the key properties of 10-(2-fluorophenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride?
10-(2-fluorophenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride has a molecular weight of 316.81 g/mol, XLogP of 4.08, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-fluorophenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride is sourced from PubChem (CID 22396699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).