1-[4-[(3-bromo-4-fluorophenyl)methoxy]-3-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C25H22BrFN2O2 — CID 177374540

IUPAC1-[4-[(3-bromo-4-fluorophenyl)methoxy]-3-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1cc(C2NCCc3c2[nH]c2ccccc32)ccc1OCc1ccc(F)c(Br)c1
InChIInChI=1S/C25H22BrFN2O2/c1-30-23-13-16(7-9-22(23)31-14-15-6-8-20(27)19(26)12-15)24-25-18(10-11-28-24)17-4-2-3-5-21(17)29-25/h2-9,12-13,24,28-29H,10-11,14H2,1H3
InChIKeyGCUMNDWPHKJKFB-UHFFFAOYSA-N
MW481.37 g/mol
LogP5.89
Rot. Bonds5

About 1-[4-[(3-bromo-4-fluorophenyl)methoxy]-3-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

1-[4-[(3-bromo-4-fluorophenyl)methoxy]-3-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 177374540) has the molecular formula C25H22BrFN2O2 and a molecular weight of 481.37 g/mol. Its IUPAC name is 1-[4-[(3-bromo-4-fluorophenyl)methoxy]-3-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-[4-[(3-bromo-4-fluorophenyl)methoxy]-3-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID177374540
Molecular FormulaC25H22BrFN2O2
Molecular Weight481.37 g/mol
Exact Mass480.08
IUPAC Name1-[4-[(3-bromo-4-fluorophenyl)methoxy]-3-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1cc(C2NCCc3c2[nH]c2ccccc32)ccc1OCc1ccc(F)c(Br)c1
InChIInChI=1S/C25H22BrFN2O2/c1-30-23-13-16(7-9-22(23)31-14-15-6-8-20(27)19(26)12-15)24-25-18(10-11-28-24)17-4-2-3-5-21(17)29-25/h2-9,12-13,24,28-29H,10-11,14H2,1H3
InChIKeyGCUMNDWPHKJKFB-UHFFFAOYSA-N
XLogP5.89
TPSA46.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.37
LogP ≤ 55.89
H-Bond Donors ≤ 52
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 1-[4-[(3-bromo-4-fluorophenyl)methoxy]-3-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 1-[4-[(3-bromo-4-fluorophenyl)methoxy]-3-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 177374540) is 1-[4-[(3-bromo-4-fluorophenyl)methoxy]-3-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-[4-[(3-bromo-4-fluorophenyl)methoxy]-3-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 1-[4-[(3-bromo-4-fluorophenyl)methoxy]-3-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is COc1cc(C2NCCc3c2[nH]c2ccccc32)ccc1OCc1ccc(F)c(Br)c1.
What is the InChIKey of 1-[4-[(3-bromo-4-fluorophenyl)methoxy]-3-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is GCUMNDWPHKJKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrFN2O2/c1-30-23-13-16(7-9-22(23)31-14-15-6-8-20(27)19(26)12-15)24-25-18(10-11-28-24)17-4-2-3-5-21(17)29-25/h2-9,12-13,24,28-29H,10-11,14H2,1H3.
What are the key properties of 1-[4-[(3-bromo-4-fluorophenyl)methoxy]-3-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
1-[4-[(3-bromo-4-fluorophenyl)methoxy]-3-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 481.37 g/mol, XLogP of 5.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-bromo-4-fluorophenyl)methoxy]-3-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 177374540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).