2-(4-chlorophenoxy)-N-[2-oxo-2-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]acetamide

C27H24ClN3O3 — CID 42705180

IUPAC2-(4-chlorophenoxy)-N-[2-oxo-2-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]acetamide
SMILESO=C(COc1ccc(Cl)cc1)NCC(=O)N1CCc2c([nH]c3ccccc23)C1c1ccccc1
InChIInChI=1S/C27H24ClN3O3/c28-19-10-12-20(13-11-19)34-17-24(32)29-16-25(33)31-15-14-22-21-8-4-5-9-23(21)30-26(22)27(31)18-6-2-1-3-7-18/h1-13,27,30H,14-17H2,(H,29,32)
InChIKeyXBSJAHYWAPLPQD-UHFFFAOYSA-N
MW473.96 g/mol
LogP4.49
Rot. Bonds6

About 2-(4-chlorophenoxy)-N-[2-oxo-2-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]acetamide

2-(4-chlorophenoxy)-N-[2-oxo-2-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]acetamide (PubChem CID 42705180) has the molecular formula C27H24ClN3O3 and a molecular weight of 473.96 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[2-oxo-2-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[2-oxo-2-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]acetamide
PubChem CID42705180
Molecular FormulaC27H24ClN3O3
Molecular Weight473.96 g/mol
Exact Mass473.15
IUPAC Name2-(4-chlorophenoxy)-N-[2-oxo-2-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]acetamide
SMILESO=C(COc1ccc(Cl)cc1)NCC(=O)N1CCc2c([nH]c3ccccc23)C1c1ccccc1
InChIInChI=1S/C27H24ClN3O3/c28-19-10-12-20(13-11-19)34-17-24(32)29-16-25(33)31-15-14-22-21-8-4-5-9-23(21)30-26(22)27(31)18-6-2-1-3-7-18/h1-13,27,30H,14-17H2,(H,29,32)
InChIKeyXBSJAHYWAPLPQD-UHFFFAOYSA-N
XLogP4.49
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone
CID 92730578
1-[(1S)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone
CID 92730422
(4-chlorophenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 5213345
1-[(1S)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730348
2-phenoxy-1-[(1S)-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 92730510
2-phenoxy-1-[(1R)-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 92730511
[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone
CID 1240692
[1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 4913640
1-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730443
1-[(1R)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
CID 1061281
[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-cyclobutylmethanone
CID 46359958
[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,4-dichlorophenyl)methanone
CID 7037538

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[2-oxo-2-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[2-oxo-2-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]acetamide (CID 42705180) is 2-(4-chlorophenoxy)-N-[2-oxo-2-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[2-oxo-2-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[2-oxo-2-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]acetamide is O=C(COc1ccc(Cl)cc1)NCC(=O)N1CCc2c([nH]c3ccccc23)C1c1ccccc1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[2-oxo-2-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]acetamide?
The InChIKey is XBSJAHYWAPLPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O3/c28-19-10-12-20(13-11-19)34-17-24(32)29-16-25(33)31-15-14-22-21-8-4-5-9-23(21)30-26(22)27(31)18-6-2-1-3-7-18/h1-13,27,30H,14-17H2,(H,29,32).
What are the key properties of 2-(4-chlorophenoxy)-N-[2-oxo-2-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]acetamide?
2-(4-chlorophenoxy)-N-[2-oxo-2-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]acetamide has a molecular weight of 473.96 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[2-oxo-2-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]acetamide is sourced from PubChem (CID 42705180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).