1-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C25H22BrFN2O2 — CID 4011092

IUPAC1-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1cc(C2NCCc3c2[nH]c2ccc(F)cc32)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C25H22BrFN2O2/c1-30-22-12-19(20(26)13-23(22)31-14-15-5-3-2-4-6-15)24-25-17(9-10-28-24)18-11-16(27)7-8-21(18)29-25/h2-8,11-13,24,28-29H,9-10,14H2,1H3
InChIKeyWOVBAOAVPPMAHF-UHFFFAOYSA-N
MW481.37 g/mol
LogP5.89
Rot. Bonds5

About 1-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

1-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 4011092) has the molecular formula C25H22BrFN2O2 and a molecular weight of 481.37 g/mol. Its IUPAC name is 1-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID4011092
Molecular FormulaC25H22BrFN2O2
Molecular Weight481.37 g/mol
Exact Mass480.08
IUPAC Name1-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1cc(C2NCCc3c2[nH]c2ccc(F)cc32)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C25H22BrFN2O2/c1-30-22-12-19(20(26)13-23(22)31-14-15-5-3-2-4-6-15)24-25-17(9-10-28-24)18-11-16(27)7-8-21(18)29-25/h2-8,11-13,24,28-29H,9-10,14H2,1H3
InChIKeyWOVBAOAVPPMAHF-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'}

Analyze 1-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole with MolForge

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Related Compounds

6-fluoro-1-(3-methoxy-2-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4558792
1-(3-methoxy-2-phenylmethoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4559336
1-(5-tert-butyl-2-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3921750
6-bromo-1-(2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5037312
1-[4-[(3-bromo-4-fluorophenyl)methoxy]-3-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 177374540
6-fluoro-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4674069
1-(4-methoxy-2,3,6-trimethylphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3995725
1-(5-bromo-2,4-dimethoxyphenyl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 4240818
(1S)-1-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 97046209
6-methoxy-1-(2,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3481169
6-ethoxy-1-(2,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3583732
6-bromo-12-(4-fluorophenyl)-19-methoxy-18-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
CID 131978798

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 1-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 4011092) is 1-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 1-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is COc1cc(C2NCCc3c2[nH]c2ccc(F)cc32)c(Br)cc1OCc1ccccc1.
What is the InChIKey of 1-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is WOVBAOAVPPMAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrFN2O2/c1-30-22-12-19(20(26)13-23(22)31-14-15-5-3-2-4-6-15)24-25-17(9-10-28-24)18-11-16(27)7-8-21(18)29-25/h2-8,11-13,24,28-29H,9-10,14H2,1H3.
What are the key properties of 1-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
1-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-fluoro-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-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 4011092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).