1-[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone

C25H21ClN2O2 — CID 92730578

IUPAC1-[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H21ClN2O2/c26-18-12-10-17(11-13-18)25-24-21(20-8-4-5-9-22(20)27-24)14-15-28(25)23(29)16-30-19-6-2-1-3-7-19/h1-13,25,27H,14-16H2/t25-/m0/s1
InChIKeyGJYDUNBEONZAQG-VWLOTQADSA-N
MW416.91 g/mol
LogP5.37
Rot. Bonds4

About 1-[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone

1-[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone (PubChem CID 92730578) has the molecular formula C25H21ClN2O2 and a molecular weight of 416.91 g/mol. Its IUPAC name is 1-[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone
PubChem CID92730578
Molecular FormulaC25H21ClN2O2
Molecular Weight416.91 g/mol
Exact Mass416.13
IUPAC Name1-[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H21ClN2O2/c26-18-12-10-17(11-13-18)25-24-21(20-8-4-5-9-22(20)27-24)14-15-28(25)23(29)16-30-19-6-2-1-3-7-19/h1-13,25,27H,14-16H2/t25-/m0/s1
InChIKeyGJYDUNBEONZAQG-VWLOTQADSA-N
XLogP5.37
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.91
LogP ≤ 55.37
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-[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone?
The IUPAC name of 1-[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone (CID 92730578) is 1-[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone is O=C(COc1ccccc1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of 1-[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone?
The InChIKey is GJYDUNBEONZAQG-VWLOTQADSA-N. The full InChI is InChI=1S/C25H21ClN2O2/c26-18-12-10-17(11-13-18)25-24-21(20-8-4-5-9-22(20)27-24)14-15-28(25)23(29)16-30-19-6-2-1-3-7-19/h1-13,25,27H,14-16H2/t25-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone?
1-[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone has a molecular weight of 416.91 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone is sourced from PubChem (CID 92730578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).