1-(3,5-dibromoindol-1-yl)-3-[(3-phenylmethoxyphenyl)methylamino]propan-2-ol

C25H24Br2N2O2 — CID 155517345

IUPAC1-(3,5-dibromoindol-1-yl)-3-[(3-phenylmethoxyphenyl)methylamino]propan-2-ol
SMILESOC(CNCc1cccc(OCc2ccccc2)c1)Cn1cc(Br)c2cc(Br)ccc21
InChIInChI=1S/C25H24Br2N2O2/c26-20-9-10-25-23(12-20)24(27)16-29(25)15-21(30)14-28-13-19-7-4-8-22(11-19)31-17-18-5-2-1-3-6-18/h1-12,16,21,28,30H,13-15,17H2
InChIKeyDETGCLIOJUVWEZ-UHFFFAOYSA-N
MW544.29 g/mol
LogP5.90
Rot. Bonds9

About 1-(3,5-dibromoindol-1-yl)-3-[(3-phenylmethoxyphenyl)methylamino]propan-2-ol

1-(3,5-dibromoindol-1-yl)-3-[(3-phenylmethoxyphenyl)methylamino]propan-2-ol (PubChem CID 155517345) has the molecular formula C25H24Br2N2O2 and a molecular weight of 544.29 g/mol. Its IUPAC name is 1-(3,5-dibromoindol-1-yl)-3-[(3-phenylmethoxyphenyl)methylamino]propan-2-ol.

Molecular Properties

Compound Name1-(3,5-dibromoindol-1-yl)-3-[(3-phenylmethoxyphenyl)methylamino]propan-2-ol
PubChem CID155517345
Molecular FormulaC25H24Br2N2O2
Molecular Weight544.29 g/mol
Exact Mass542.02
IUPAC Name1-(3,5-dibromoindol-1-yl)-3-[(3-phenylmethoxyphenyl)methylamino]propan-2-ol
SMILESOC(CNCc1cccc(OCc2ccccc2)c1)Cn1cc(Br)c2cc(Br)ccc21
InChIInChI=1S/C25H24Br2N2O2/c26-20-9-10-25-23(12-20)24(27)16-29(25)15-21(30)14-28-13-19-7-4-8-22(11-19)31-17-18-5-2-1-3-6-18/h1-12,16,21,28,30H,13-15,17H2
InChIKeyDETGCLIOJUVWEZ-UHFFFAOYSA-N
XLogP5.90
TPSA46.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.29
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dibromoindol-1-yl)-3-[(3-phenylmethoxyphenyl)methylamino]propan-2-ol?
The IUPAC name of 1-(3,5-dibromoindol-1-yl)-3-[(3-phenylmethoxyphenyl)methylamino]propan-2-ol (CID 155517345) is 1-(3,5-dibromoindol-1-yl)-3-[(3-phenylmethoxyphenyl)methylamino]propan-2-ol.
What is the SMILES notation for 1-(3,5-dibromoindol-1-yl)-3-[(3-phenylmethoxyphenyl)methylamino]propan-2-ol?
The canonical SMILES for 1-(3,5-dibromoindol-1-yl)-3-[(3-phenylmethoxyphenyl)methylamino]propan-2-ol is OC(CNCc1cccc(OCc2ccccc2)c1)Cn1cc(Br)c2cc(Br)ccc21.
What is the InChIKey of 1-(3,5-dibromoindol-1-yl)-3-[(3-phenylmethoxyphenyl)methylamino]propan-2-ol?
The InChIKey is DETGCLIOJUVWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Br2N2O2/c26-20-9-10-25-23(12-20)24(27)16-29(25)15-21(30)14-28-13-19-7-4-8-22(11-19)31-17-18-5-2-1-3-6-18/h1-12,16,21,28,30H,13-15,17H2.
What are the key properties of 1-(3,5-dibromoindol-1-yl)-3-[(3-phenylmethoxyphenyl)methylamino]propan-2-ol?
1-(3,5-dibromoindol-1-yl)-3-[(3-phenylmethoxyphenyl)methylamino]propan-2-ol has a molecular weight of 544.29 g/mol, XLogP of 5.90, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dibromoindol-1-yl)-3-[(3-phenylmethoxyphenyl)methylamino]propan-2-ol is sourced from PubChem (CID 155517345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).