2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,4-dichlorophenyl)ethanol;ethane

C21H23Cl3N2O — CID 153405374

IUPAC2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,4-dichlorophenyl)ethanol;ethane
SMILESCC.OC(CN1CCc2c([nH]c3ccc(Cl)cc23)C1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H17Cl3N2O.C2H6/c20-12-2-4-17-14(8-12)13-5-6-24(9-18(13)23-17)10-19(25)11-1-3-15(21)16(22)7-11;1-2/h1-4,7-8,19,23,25H,5-6,9-10H2;1-2H3
InChIKeyYLHXRHHNXNGJPI-UHFFFAOYSA-N
MW425.79 g/mol
LogP6.25
Rot. Bonds3

About 2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,4-dichlorophenyl)ethanol;ethane

2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,4-dichlorophenyl)ethanol;ethane (PubChem CID 153405374) has the molecular formula C21H23Cl3N2O and a molecular weight of 425.79 g/mol. Its IUPAC name is 2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,4-dichlorophenyl)ethanol;ethane.

Molecular Properties

Compound Name2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,4-dichlorophenyl)ethanol;ethane
PubChem CID153405374
Molecular FormulaC21H23Cl3N2O
Molecular Weight425.79 g/mol
Exact Mass424.09
IUPAC Name2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,4-dichlorophenyl)ethanol;ethane
SMILESCC.OC(CN1CCc2c([nH]c3ccc(Cl)cc23)C1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H17Cl3N2O.C2H6/c20-12-2-4-17-14(8-12)13-5-6-24(9-18(13)23-17)10-19(25)11-1-3-15(21)16(22)7-11;1-2/h1-4,7-8,19,23,25H,5-6,9-10H2;1-2H3
InChIKeyYLHXRHHNXNGJPI-UHFFFAOYSA-N
XLogP6.25
TPSA39.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.79
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,4-difluorophenyl)ethanol
CID 146387791
3-(7-chloro-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indol-2-yl)-1-(3,4-dichlorophenyl)propan-1-ol
CID 146388065
2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,5-dichlorophenyl)ethanone
CID 146381498
CID 158596278
CID 158596278
6-bromo-2-[(4-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 71676847
3-chloro-4-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-hydroxymethyl]phenol
CID 153405435
2-(6-chloro-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(4,5-dichloro-2-pyridinyl)ethanol
CID 146387802
6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide
CID 146387568
2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 146387772
8-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 77081383
[(2R)-3-(2-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-oxopropan-2-yl]azanium
CID 153405346
2-amino-3-(4-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 146387922

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,4-dichlorophenyl)ethanol;ethane?
The IUPAC name of 2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,4-dichlorophenyl)ethanol;ethane (CID 153405374) is 2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,4-dichlorophenyl)ethanol;ethane.
What is the SMILES notation for 2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,4-dichlorophenyl)ethanol;ethane?
The canonical SMILES for 2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,4-dichlorophenyl)ethanol;ethane is CC.OC(CN1CCc2c([nH]c3ccc(Cl)cc23)C1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,4-dichlorophenyl)ethanol;ethane?
The InChIKey is YLHXRHHNXNGJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3N2O.C2H6/c20-12-2-4-17-14(8-12)13-5-6-24(9-18(13)23-17)10-19(25)11-1-3-15(21)16(22)7-11;1-2/h1-4,7-8,19,23,25H,5-6,9-10H2;1-2H3.
What are the key properties of 2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,4-dichlorophenyl)ethanol;ethane?
2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,4-dichlorophenyl)ethanol;ethane has a molecular weight of 425.79 g/mol, XLogP of 6.25, 3 rotatable bonds, 2 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-(3,4-dichlorophenyl)ethanol;ethane is sourced from PubChem (CID 153405374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).