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

C12H14BrClN2 — CID 142130624

IUPAC10-bromo-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride
SMILESBrc1cccc2[nH]c3c(c12)CCNCC3.Cl
InChIInChI=1S/C12H13BrN2.ClH/c13-9-2-1-3-11-12(9)8-4-6-14-7-5-10(8)15-11;/h1-3,14-15H,4-7H2;1H
InChIKeyHAECELDLFZBEMB-UHFFFAOYSA-N
MW301.61 g/mol
LogP3.04
Rot. Bonds

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

10-bromo-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride (PubChem CID 142130624) has the molecular formula C12H14BrClN2 and a molecular weight of 301.61 g/mol. Its IUPAC name is 10-bromo-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride.

Molecular Properties

Compound Name10-bromo-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride
PubChem CID142130624
Molecular FormulaC12H14BrClN2
Molecular Weight301.61 g/mol
Exact Mass300.00
IUPAC Name10-bromo-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride
SMILESBrc1cccc2[nH]c3c(c12)CCNCC3.Cl
InChIInChI=1S/C12H13BrN2.ClH/c13-9-2-1-3-11-12(9)8-4-6-14-7-5-10(8)15-11;/h1-3,14-15H,4-7H2;1H
InChIKeyHAECELDLFZBEMB-UHFFFAOYSA-N
XLogP3.04
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.61
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride?
The IUPAC name of 10-bromo-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride (CID 142130624) is 10-bromo-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride.
What is the SMILES notation for 10-bromo-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride?
The canonical SMILES for 10-bromo-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride is Brc1cccc2[nH]c3c(c12)CCNCC3.Cl.
What is the InChIKey of 10-bromo-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride?
The InChIKey is HAECELDLFZBEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2.ClH/c13-9-2-1-3-11-12(9)8-4-6-14-7-5-10(8)15-11;/h1-3,14-15H,4-7H2;1H.
What are the key properties of 10-bromo-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride?
10-bromo-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride has a molecular weight of 301.61 g/mol, XLogP of 3.04, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride is sourced from PubChem (CID 142130624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).