2-(4-chlorophenoxy)-1-(9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl)ethanone

C20H19ClN2O2 — CID 113089964

IUPAC2-(4-chlorophenoxy)-1-(9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl)ethanone
SMILESCn1c2c(c3ccccc31)CCN(C(=O)COc1ccc(Cl)cc1)C2
InChIInChI=1S/C20H19ClN2O2/c1-22-18-5-3-2-4-16(18)17-10-11-23(12-19(17)22)20(24)13-25-15-8-6-14(21)7-9-15/h2-9H,10-13H2,1H3
InChIKeyGPGCBQMOIHPTFG-UHFFFAOYSA-N
MW354.84 g/mol
LogP3.80
Rot. Bonds3

About 2-(4-chlorophenoxy)-1-(9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl)ethanone

2-(4-chlorophenoxy)-1-(9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl)ethanone (PubChem CID 113089964) has the molecular formula C20H19ClN2O2 and a molecular weight of 354.84 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-(9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-(9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl)ethanone
PubChem CID113089964
Molecular FormulaC20H19ClN2O2
Molecular Weight354.84 g/mol
Exact Mass354.11
IUPAC Name2-(4-chlorophenoxy)-1-(9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl)ethanone
SMILESCn1c2c(c3ccccc31)CCN(C(=O)COc1ccc(Cl)cc1)C2
InChIInChI=1S/C20H19ClN2O2/c1-22-18-5-3-2-4-16(18)17-10-11-23(12-19(17)22)20(24)13-25-15-8-6-14(21)7-9-15/h2-9H,10-13H2,1H3
InChIKeyGPGCBQMOIHPTFG-UHFFFAOYSA-N
XLogP3.80
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl)propan-1-one
CID 113089930
2-chloro-1-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethanone
CID 42695028
(4-chlorophenyl)-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)methanone
CID 113089107
2-(4-chlorophenoxy)-1-(4-cyclopropylidenepiperidin-1-yl)ethanone
CID 121186881
2-(4-chlorophenoxy)-1-[8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 11304122
1-(3-amino-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)-2-(4-chlorophenoxy)ethanone
CID 84579523
N-cyclohexyl-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxamide
CID 113089986
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108536476
4-[2-(4-chlorophenoxy)acetyl]-1-phenylpiperazin-2-one
CID 70710000
5-[2-(4-chlorophenoxy)acetyl]-1-methyl-N-[(3-methylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 53066527
5-[2-(4-chlorophenoxy)acetyl]-N-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 53066561
2-(4-chlorophenoxy)-1-[(5S)-5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 97261390

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-(9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl)ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-(9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl)ethanone (CID 113089964) is 2-(4-chlorophenoxy)-1-(9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl)ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-(9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl)ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-(9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl)ethanone is Cn1c2c(c3ccccc31)CCN(C(=O)COc1ccc(Cl)cc1)C2.
What is the InChIKey of 2-(4-chlorophenoxy)-1-(9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl)ethanone?
The InChIKey is GPGCBQMOIHPTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2/c1-22-18-5-3-2-4-16(18)17-10-11-23(12-19(17)22)20(24)13-25-15-8-6-14(21)7-9-15/h2-9H,10-13H2,1H3.
What are the key properties of 2-(4-chlorophenoxy)-1-(9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl)ethanone?
2-(4-chlorophenoxy)-1-(9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl)ethanone has a molecular weight of 354.84 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-(9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl)ethanone is sourced from PubChem (CID 113089964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).