2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,5-dichlorophenyl)ethanone

C19H15Cl3N2O — CID 146381498

IUPAC2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,5-dichlorophenyl)ethanone
SMILESO=C(CN1CCc2c([nH]c3ccc(Cl)cc23)C1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H15Cl3N2O/c20-12-1-2-17-16(8-12)15-3-4-24(9-18(15)23-17)10-19(25)11-5-13(21)7-14(22)6-11/h1-2,5-8,23H,3-4,9-10H2
InChIKeyPGVMFGSGDALVBE-UHFFFAOYSA-N
MW393.70 g/mol
LogP5.37
Rot. Bonds3

About 2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,5-dichlorophenyl)ethanone

2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,5-dichlorophenyl)ethanone (PubChem CID 146381498) has the molecular formula C19H15Cl3N2O and a molecular weight of 393.70 g/mol. Its IUPAC name is 2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,5-dichlorophenyl)ethanone.

Molecular Properties

Compound Name2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,5-dichlorophenyl)ethanone
PubChem CID146381498
Molecular FormulaC19H15Cl3N2O
Molecular Weight393.70 g/mol
Exact Mass392.02
IUPAC Name2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,5-dichlorophenyl)ethanone
SMILESO=C(CN1CCc2c([nH]c3ccc(Cl)cc23)C1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H15Cl3N2O/c20-12-1-2-17-16(8-12)15-3-4-24(9-18(15)23-17)10-19(25)11-5-13(21)7-14(22)6-11/h1-2,5-8,23H,3-4,9-10H2
InChIKeyPGVMFGSGDALVBE-UHFFFAOYSA-N
XLogP5.37
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.70
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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Related Compounds

CID 158596278
CID 158596278
2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 146387772
[3-chloro-5-(hydroxymethyl)phenyl]-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 146387934
(3-amino-5-chlorophenyl)-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 146387991
2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,4-difluorophenyl)ethanol
CID 146387791
[3-(2-aminoethyl)-5-chlorophenyl]-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 146387935
2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,4-dichlorophenyl)ethanol;ethane
CID 153405374
6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide
CID 146387568
6-bromo-2-[(4-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 71676847
2-amino-3-(4-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 146387922
9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylic acid
CID 90294086
6-chloro-N-(2-morpholin-4-yl-2-oxoethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42535074

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,5-dichlorophenyl)ethanone?
The IUPAC name of 2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,5-dichlorophenyl)ethanone (CID 146381498) is 2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,5-dichlorophenyl)ethanone.
What is the SMILES notation for 2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,5-dichlorophenyl)ethanone?
The canonical SMILES for 2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,5-dichlorophenyl)ethanone is O=C(CN1CCc2c([nH]c3ccc(Cl)cc23)C1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,5-dichlorophenyl)ethanone?
The InChIKey is PGVMFGSGDALVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl3N2O/c20-12-1-2-17-16(8-12)15-3-4-24(9-18(15)23-17)10-19(25)11-5-13(21)7-14(22)6-11/h1-2,5-8,23H,3-4,9-10H2.
What are the key properties of 2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,5-dichlorophenyl)ethanone?
2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,5-dichlorophenyl)ethanone has a molecular weight of 393.70 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,5-dichlorophenyl)ethanone is sourced from PubChem (CID 146381498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).