8-bromo-3,11-dimethyl-2,4,5,6-tetrahydro-1H-azocino[4,5-b]indole-5-carboxylic acid;hydrochloride

C16H20BrClN2O2 — CID 146065565

IUPAC8-bromo-3,11-dimethyl-2,4,5,6-tetrahydro-1H-azocino[4,5-b]indole-5-carboxylic acid;hydrochloride
SMILESCN1CCc2c(c3cc(Br)ccc3n2C)CC(C(=O)O)C1.Cl
InChIInChI=1S/C16H19BrN2O2.ClH/c1-18-6-5-15-12(7-10(9-18)16(20)21)13-8-11(17)3-4-14(13)19(15)2;/h3-4,8,10H,5-7,9H2,1-2H3,(H,20,21);1H
InChIKeyMGEJPDMJUZAYSY-UHFFFAOYSA-N
MW387.71 g/mol
LogP3.09
Rot. Bonds1

About 8-bromo-3,11-dimethyl-2,4,5,6-tetrahydro-1H-azocino[4,5-b]indole-5-carboxylic acid;hydrochloride

8-bromo-3,11-dimethyl-2,4,5,6-tetrahydro-1H-azocino[4,5-b]indole-5-carboxylic acid;hydrochloride (PubChem CID 146065565) has the molecular formula C16H20BrClN2O2 and a molecular weight of 387.71 g/mol. Its IUPAC name is 8-bromo-3,11-dimethyl-2,4,5,6-tetrahydro-1H-azocino[4,5-b]indole-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name8-bromo-3,11-dimethyl-2,4,5,6-tetrahydro-1H-azocino[4,5-b]indole-5-carboxylic acid;hydrochloride
PubChem CID146065565
Molecular FormulaC16H20BrClN2O2
Molecular Weight387.71 g/mol
Exact Mass386.04
IUPAC Name8-bromo-3,11-dimethyl-2,4,5,6-tetrahydro-1H-azocino[4,5-b]indole-5-carboxylic acid;hydrochloride
SMILESCN1CCc2c(c3cc(Br)ccc3n2C)CC(C(=O)O)C1.Cl
InChIInChI=1S/C16H19BrN2O2.ClH/c1-18-6-5-15-12(7-10(9-18)16(20)21)13-8-11(17)3-4-14(13)19(15)2;/h3-4,8,10H,5-7,9H2,1-2H3,(H,20,21);1H
InChIKeyMGEJPDMJUZAYSY-UHFFFAOYSA-N
XLogP3.09
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.71
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3,11-dimethyl-2,4,5,6-tetrahydro-1H-azocino[4,5-b]indole-5-carboxylic acid;hydrochloride?
The IUPAC name of 8-bromo-3,11-dimethyl-2,4,5,6-tetrahydro-1H-azocino[4,5-b]indole-5-carboxylic acid;hydrochloride (CID 146065565) is 8-bromo-3,11-dimethyl-2,4,5,6-tetrahydro-1H-azocino[4,5-b]indole-5-carboxylic acid;hydrochloride.
What is the SMILES notation for 8-bromo-3,11-dimethyl-2,4,5,6-tetrahydro-1H-azocino[4,5-b]indole-5-carboxylic acid;hydrochloride?
The canonical SMILES for 8-bromo-3,11-dimethyl-2,4,5,6-tetrahydro-1H-azocino[4,5-b]indole-5-carboxylic acid;hydrochloride is CN1CCc2c(c3cc(Br)ccc3n2C)CC(C(=O)O)C1.Cl.
What is the InChIKey of 8-bromo-3,11-dimethyl-2,4,5,6-tetrahydro-1H-azocino[4,5-b]indole-5-carboxylic acid;hydrochloride?
The InChIKey is MGEJPDMJUZAYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2.ClH/c1-18-6-5-15-12(7-10(9-18)16(20)21)13-8-11(17)3-4-14(13)19(15)2;/h3-4,8,10H,5-7,9H2,1-2H3,(H,20,21);1H.
What are the key properties of 8-bromo-3,11-dimethyl-2,4,5,6-tetrahydro-1H-azocino[4,5-b]indole-5-carboxylic acid;hydrochloride?
8-bromo-3,11-dimethyl-2,4,5,6-tetrahydro-1H-azocino[4,5-b]indole-5-carboxylic acid;hydrochloride has a molecular weight of 387.71 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3,11-dimethyl-2,4,5,6-tetrahydro-1H-azocino[4,5-b]indole-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 146065565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).