3-amino-1-[6-bromo-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one

C20H20BrN3O2 — CID 46225213

IUPAC3-amino-1-[6-bromo-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
SMILESNCCC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1cccc(O)c1
InChIInChI=1S/C20H20BrN3O2/c21-13-4-5-17-16(11-13)15-7-9-24(18(26)6-8-22)20(19(15)23-17)12-2-1-3-14(25)10-12/h1-5,10-11,20,23,25H,6-9,22H2
InChIKeyLWZTVTUFBOSHDW-UHFFFAOYSA-N
MW414.30 g/mol
LogP3.46
Rot. Bonds3

About 3-amino-1-[6-bromo-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one

3-amino-1-[6-bromo-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one (PubChem CID 46225213) has the molecular formula C20H20BrN3O2 and a molecular weight of 414.30 g/mol. Its IUPAC name is 3-amino-1-[6-bromo-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[6-bromo-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
PubChem CID46225213
Molecular FormulaC20H20BrN3O2
Molecular Weight414.30 g/mol
Exact Mass413.07
IUPAC Name3-amino-1-[6-bromo-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
SMILESNCCC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1cccc(O)c1
InChIInChI=1S/C20H20BrN3O2/c21-13-4-5-17-16(11-13)15-7-9-24(18(26)6-8-22)20(19(15)23-17)12-2-1-3-14(25)10-12/h1-5,10-11,20,23,25H,6-9,22H2
InChIKeyLWZTVTUFBOSHDW-UHFFFAOYSA-N
XLogP3.46
TPSA82.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 53.46
H-Bond Donors ≤ 53
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 3-amino-1-[6-bromo-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one?
The IUPAC name of 3-amino-1-[6-bromo-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one (CID 46225213) is 3-amino-1-[6-bromo-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one.
What is the SMILES notation for 3-amino-1-[6-bromo-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one?
The canonical SMILES for 3-amino-1-[6-bromo-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one is NCCC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1cccc(O)c1.
What is the InChIKey of 3-amino-1-[6-bromo-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one?
The InChIKey is LWZTVTUFBOSHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O2/c21-13-4-5-17-16(11-13)15-7-9-24(18(26)6-8-22)20(19(15)23-17)12-2-1-3-14(25)10-12/h1-5,10-11,20,23,25H,6-9,22H2.
What are the key properties of 3-amino-1-[6-bromo-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one?
3-amino-1-[6-bromo-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one has a molecular weight of 414.30 g/mol, XLogP of 3.46, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[6-bromo-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one is sourced from PubChem (CID 46225213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).