8-bromo-10-methyl-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carboxylic acid

C14H15BrN2O2 — CID 66874338

IUPAC8-bromo-10-methyl-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carboxylic acid
SMILESCn1c2c(c3ccc(Br)cc31)CCCN(C(=O)O)C2
InChIInChI=1S/C14H15BrN2O2/c1-16-12-7-9(15)4-5-11(12)10-3-2-6-17(14(18)19)8-13(10)16/h4-5,7H,2-3,6,8H2,1H3,(H,18,19)
InChIKeyIOJXGNRBXCDVFM-UHFFFAOYSA-N
MW323.19 g/mol
LogP3.37
Rot. Bonds

About 8-bromo-10-methyl-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carboxylic acid

8-bromo-10-methyl-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carboxylic acid (PubChem CID 66874338) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 8-bromo-10-methyl-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carboxylic acid.

Molecular Properties

Compound Name8-bromo-10-methyl-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carboxylic acid
PubChem CID66874338
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name8-bromo-10-methyl-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carboxylic acid
SMILESCn1c2c(c3ccc(Br)cc31)CCCN(C(=O)O)C2
InChIInChI=1S/C14H15BrN2O2/c1-16-12-7-9(15)4-5-11(12)10-3-2-6-17(14(18)19)8-13(10)16/h4-5,7H,2-3,6,8H2,1H3,(H,18,19)
InChIKeyIOJXGNRBXCDVFM-UHFFFAOYSA-N
XLogP3.37
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-10-methyl-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carboxylic acid?
The IUPAC name of 8-bromo-10-methyl-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carboxylic acid (CID 66874338) is 8-bromo-10-methyl-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carboxylic acid.
What is the SMILES notation for 8-bromo-10-methyl-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carboxylic acid?
The canonical SMILES for 8-bromo-10-methyl-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carboxylic acid is Cn1c2c(c3ccc(Br)cc31)CCCN(C(=O)O)C2.
What is the InChIKey of 8-bromo-10-methyl-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carboxylic acid?
The InChIKey is IOJXGNRBXCDVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c1-16-12-7-9(15)4-5-11(12)10-3-2-6-17(14(18)19)8-13(10)16/h4-5,7H,2-3,6,8H2,1H3,(H,18,19).
What are the key properties of 8-bromo-10-methyl-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carboxylic acid?
8-bromo-10-methyl-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carboxylic acid has a molecular weight of 323.19 g/mol, XLogP of 3.37, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-10-methyl-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carboxylic acid is sourced from PubChem (CID 66874338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).