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

C20H21Cl2N3O2 — CID 46906233

IUPAC2-amino-1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one;hydrochloride
SMILESCC(N)C(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1.Cl
InChIInChI=1S/C20H20ClN3O2.ClH/c1-11(22)20(26)24-8-7-15-16-10-13(21)5-6-17(16)23-18(15)19(24)12-3-2-4-14(25)9-12;/h2-6,9-11,19,23,25H,7-8,22H2,1H3;1H
InChIKeyAZJCZEZHRKVWAX-UHFFFAOYSA-N
MW406.31 g/mol
LogP3.77
Rot. Bonds2

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

2-amino-1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one;hydrochloride (PubChem CID 46906233) has the molecular formula C20H21Cl2N3O2 and a molecular weight of 406.31 g/mol. Its IUPAC name is 2-amino-1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name2-amino-1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one;hydrochloride
PubChem CID46906233
Molecular FormulaC20H21Cl2N3O2
Molecular Weight406.31 g/mol
Exact Mass405.10
IUPAC Name2-amino-1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one;hydrochloride
SMILESCC(N)C(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1.Cl
InChIInChI=1S/C20H20ClN3O2.ClH/c1-11(22)20(26)24-8-7-15-16-10-13(21)5-6-17(16)23-18(15)19(24)12-3-2-4-14(25)9-12;/h2-6,9-11,19,23,25H,7-8,22H2,1H3;1H
InChIKeyAZJCZEZHRKVWAX-UHFFFAOYSA-N
XLogP3.77
TPSA82.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 53.77
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 2-amino-1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one;hydrochloride?
The IUPAC name of 2-amino-1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one;hydrochloride (CID 46906233) is 2-amino-1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 2-amino-1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one;hydrochloride?
The canonical SMILES for 2-amino-1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one;hydrochloride is CC(N)C(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1.Cl.
What is the InChIKey of 2-amino-1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one;hydrochloride?
The InChIKey is AZJCZEZHRKVWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2.ClH/c1-11(22)20(26)24-8-7-15-16-10-13(21)5-6-17(16)23-18(15)19(24)12-3-2-4-14(25)9-12;/h2-6,9-11,19,23,25H,7-8,22H2,1H3;1H.
What are the key properties of 2-amino-1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one;hydrochloride?
2-amino-1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one;hydrochloride has a molecular weight of 406.31 g/mol, XLogP of 3.77, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 46906233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).