[1-(4-bromophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone

C25H21BrN2O2 — CID 164614806

IUPAC[1-(4-bromophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccccc1)C3c1ccc(Br)cc1
InChIInChI=1S/C25H21BrN2O2/c1-30-19-11-12-22-21(15-19)20-13-14-28(25(29)17-5-3-2-4-6-17)24(23(20)27-22)16-7-9-18(26)10-8-16/h2-12,15,24,27H,13-14H2,1H3
InChIKeyYXJFFSWPXZLMFT-UHFFFAOYSA-N
MW461.36 g/mol
LogP5.73
Rot. Bonds3

About [1-(4-bromophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone

[1-(4-bromophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone (PubChem CID 164614806) has the molecular formula C25H21BrN2O2 and a molecular weight of 461.36 g/mol. Its IUPAC name is [1-(4-bromophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-(4-bromophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
PubChem CID164614806
Molecular FormulaC25H21BrN2O2
Molecular Weight461.36 g/mol
Exact Mass460.08
IUPAC Name[1-(4-bromophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccccc1)C3c1ccc(Br)cc1
InChIInChI=1S/C25H21BrN2O2/c1-30-19-11-12-22-21(15-19)20-13-14-28(25(29)17-5-3-2-4-6-17)24(23(20)27-22)16-7-9-18(26)10-8-16/h2-12,15,24,27H,13-14H2,1H3
InChIKeyYXJFFSWPXZLMFT-UHFFFAOYSA-N
XLogP5.73
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.36
LogP ≤ 55.73
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 [1-(4-bromophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone?
The IUPAC name of [1-(4-bromophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone (CID 164614806) is [1-(4-bromophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone.
What is the SMILES notation for [1-(4-bromophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone?
The canonical SMILES for [1-(4-bromophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone is COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccccc1)C3c1ccc(Br)cc1.
What is the InChIKey of [1-(4-bromophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone?
The InChIKey is YXJFFSWPXZLMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN2O2/c1-30-19-11-12-22-21(15-19)20-13-14-28(25(29)17-5-3-2-4-6-17)24(23(20)27-22)16-7-9-18(26)10-8-16/h2-12,15,24,27H,13-14H2,1H3.
What are the key properties of [1-(4-bromophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone?
[1-(4-bromophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone has a molecular weight of 461.36 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone is sourced from PubChem (CID 164614806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).