4-bromo-2-fluoro-1-methoxybenzene;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

C19H18BrFN2O3 — CID 145074632

IUPAC4-bromo-2-fluoro-1-methoxybenzene;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCOc1ccc(Br)cc1F.O=C(O)C1Cc2c([nH]c3ccccc23)CN1
InChIInChI=1S/C12H12N2O2.C7H6BrFO/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10;1-10-7-3-2-5(8)4-6(7)9/h1-4,10,13-14H,5-6H2,(H,15,16);2-4H,1H3
InChIKeyYAXYCHIYRMFEON-UHFFFAOYSA-N
MW421.27 g/mol
LogP3.86
Rot. Bonds2

About 4-bromo-2-fluoro-1-methoxybenzene;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

4-bromo-2-fluoro-1-methoxybenzene;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 145074632) has the molecular formula C19H18BrFN2O3 and a molecular weight of 421.27 g/mol. Its IUPAC name is 4-bromo-2-fluoro-1-methoxybenzene;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name4-bromo-2-fluoro-1-methoxybenzene;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID145074632
Molecular FormulaC19H18BrFN2O3
Molecular Weight421.27 g/mol
Exact Mass420.05
IUPAC Name4-bromo-2-fluoro-1-methoxybenzene;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCOc1ccc(Br)cc1F.O=C(O)C1Cc2c([nH]c3ccccc23)CN1
InChIInChI=1S/C12H12N2O2.C7H6BrFO/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10;1-10-7-3-2-5(8)4-6(7)9/h1-4,10,13-14H,5-6H2,(H,15,16);2-4H,1H3
InChIKeyYAXYCHIYRMFEON-UHFFFAOYSA-N
XLogP3.86
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.27
LogP ≤ 53.86
H-Bond Donors ≤ 53
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 4-bromo-2-fluoro-1-methoxybenzene;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 4-bromo-2-fluoro-1-methoxybenzene;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (CID 145074632) is 4-bromo-2-fluoro-1-methoxybenzene;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 4-bromo-2-fluoro-1-methoxybenzene;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 4-bromo-2-fluoro-1-methoxybenzene;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is COc1ccc(Br)cc1F.O=C(O)C1Cc2c([nH]c3ccccc23)CN1.
What is the InChIKey of 4-bromo-2-fluoro-1-methoxybenzene;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is YAXYCHIYRMFEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2.C7H6BrFO/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10;1-10-7-3-2-5(8)4-6(7)9/h1-4,10,13-14H,5-6H2,(H,15,16);2-4H,1H3.
What are the key properties of 4-bromo-2-fluoro-1-methoxybenzene;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
4-bromo-2-fluoro-1-methoxybenzene;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 421.27 g/mol, XLogP of 3.86, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-1-methoxybenzene;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 145074632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).