7-bromo-3,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid

C14H15BrN2O2 — CID 67969596

IUPAC7-bromo-3,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid
SMILESCC1Cc2c(c3ccc(Br)cc3n2C)CN1C(=O)O
InChIInChI=1S/C14H15BrN2O2/c1-8-5-12-11(7-17(8)14(18)19)10-4-3-9(15)6-13(10)16(12)2/h3-4,6,8H,5,7H2,1-2H3,(H,18,19)
InChIKeyGMOUQQARQRVTSX-UHFFFAOYSA-N
MW323.19 g/mol
LogP3.37
Rot. Bonds

About 7-bromo-3,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid

7-bromo-3,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid (PubChem CID 67969596) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 7-bromo-3,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid.

Molecular Properties

Compound Name7-bromo-3,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid
PubChem CID67969596
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name7-bromo-3,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid
SMILESCC1Cc2c(c3ccc(Br)cc3n2C)CN1C(=O)O
InChIInChI=1S/C14H15BrN2O2/c1-8-5-12-11(7-17(8)14(18)19)10-4-3-9(15)6-13(10)16(12)2/h3-4,6,8H,5,7H2,1-2H3,(H,18,19)
InChIKeyGMOUQQARQRVTSX-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 7-bromo-3,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid?
The IUPAC name of 7-bromo-3,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid (CID 67969596) is 7-bromo-3,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid.
What is the SMILES notation for 7-bromo-3,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid?
The canonical SMILES for 7-bromo-3,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid is CC1Cc2c(c3ccc(Br)cc3n2C)CN1C(=O)O.
What is the InChIKey of 7-bromo-3,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid?
The InChIKey is GMOUQQARQRVTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c1-8-5-12-11(7-17(8)14(18)19)10-4-3-9(15)6-13(10)16(12)2/h3-4,6,8H,5,7H2,1-2H3,(H,18,19).
What are the key properties of 7-bromo-3,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid?
7-bromo-3,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-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 7-bromo-3,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid is sourced from PubChem (CID 67969596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).