4-(4-bromo-3-fluorophenoxy)-1-(12,12-dimethyltridecoxymethyl)pyrrolo[3,2-c]pyridine

C29H40BrFN2O2 — CID 151372924

IUPAC4-(4-bromo-3-fluorophenoxy)-1-(12,12-dimethyltridecoxymethyl)pyrrolo[3,2-c]pyridine
SMILESCC(C)(C)CCCCCCCCCCCOCn1ccc2c(Oc3ccc(Br)c(F)c3)nccc21
InChIInChI=1S/C29H40BrFN2O2/c1-29(2,3)17-11-9-7-5-4-6-8-10-12-20-34-22-33-19-16-24-27(33)15-18-32-28(24)35-23-13-14-25(30)26(31)21-23/h13-16,18-19,21H,4-12,17,20,22H2,1-3H3
InChIKeyOQUZJLUFANADEK-UHFFFAOYSA-N
MW547.55 g/mol
LogP9.65
Rot. Bonds15

About 4-(4-bromo-3-fluorophenoxy)-1-(12,12-dimethyltridecoxymethyl)pyrrolo[3,2-c]pyridine

4-(4-bromo-3-fluorophenoxy)-1-(12,12-dimethyltridecoxymethyl)pyrrolo[3,2-c]pyridine (PubChem CID 151372924) has the molecular formula C29H40BrFN2O2 and a molecular weight of 547.55 g/mol. Its IUPAC name is 4-(4-bromo-3-fluorophenoxy)-1-(12,12-dimethyltridecoxymethyl)pyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name4-(4-bromo-3-fluorophenoxy)-1-(12,12-dimethyltridecoxymethyl)pyrrolo[3,2-c]pyridine
PubChem CID151372924
Molecular FormulaC29H40BrFN2O2
Molecular Weight547.55 g/mol
Exact Mass546.23
IUPAC Name4-(4-bromo-3-fluorophenoxy)-1-(12,12-dimethyltridecoxymethyl)pyrrolo[3,2-c]pyridine
SMILESCC(C)(C)CCCCCCCCCCCOCn1ccc2c(Oc3ccc(Br)c(F)c3)nccc21
InChIInChI=1S/C29H40BrFN2O2/c1-29(2,3)17-11-9-7-5-4-6-8-10-12-20-34-22-33-19-16-24-27(33)15-18-32-28(24)35-23-13-14-25(30)26(31)21-23/h13-16,18-19,21H,4-12,17,20,22H2,1-3H3
InChIKeyOQUZJLUFANADEK-UHFFFAOYSA-N
XLogP9.65
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.55
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-fluorophenoxy)-1-(12,12-dimethyltridecoxymethyl)pyrrolo[3,2-c]pyridine?
The IUPAC name of 4-(4-bromo-3-fluorophenoxy)-1-(12,12-dimethyltridecoxymethyl)pyrrolo[3,2-c]pyridine (CID 151372924) is 4-(4-bromo-3-fluorophenoxy)-1-(12,12-dimethyltridecoxymethyl)pyrrolo[3,2-c]pyridine.
What is the SMILES notation for 4-(4-bromo-3-fluorophenoxy)-1-(12,12-dimethyltridecoxymethyl)pyrrolo[3,2-c]pyridine?
The canonical SMILES for 4-(4-bromo-3-fluorophenoxy)-1-(12,12-dimethyltridecoxymethyl)pyrrolo[3,2-c]pyridine is CC(C)(C)CCCCCCCCCCCOCn1ccc2c(Oc3ccc(Br)c(F)c3)nccc21.
What is the InChIKey of 4-(4-bromo-3-fluorophenoxy)-1-(12,12-dimethyltridecoxymethyl)pyrrolo[3,2-c]pyridine?
The InChIKey is OQUZJLUFANADEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40BrFN2O2/c1-29(2,3)17-11-9-7-5-4-6-8-10-12-20-34-22-33-19-16-24-27(33)15-18-32-28(24)35-23-13-14-25(30)26(31)21-23/h13-16,18-19,21H,4-12,17,20,22H2,1-3H3.
What are the key properties of 4-(4-bromo-3-fluorophenoxy)-1-(12,12-dimethyltridecoxymethyl)pyrrolo[3,2-c]pyridine?
4-(4-bromo-3-fluorophenoxy)-1-(12,12-dimethyltridecoxymethyl)pyrrolo[3,2-c]pyridine has a molecular weight of 547.55 g/mol, XLogP of 9.65, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-fluorophenoxy)-1-(12,12-dimethyltridecoxymethyl)pyrrolo[3,2-c]pyridine is sourced from PubChem (CID 151372924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).