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

C19H17ClF2N2O — CID 146387791

IUPAC2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,4-difluorophenyl)ethanol
SMILESOC(CN1CCc2c([nH]c3ccc(Cl)cc23)C1)c1ccc(F)c(F)c1
InChIInChI=1S/C19H17ClF2N2O/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/h1-4,7-8,19,23,25H,5-6,9-10H2
InChIKeyLFFFRSVIXDAOPA-UHFFFAOYSA-N
MW362.81 g/mol
LogP4.19
Rot. Bonds3

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

2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,4-difluorophenyl)ethanol (PubChem CID 146387791) has the molecular formula C19H17ClF2N2O and a molecular weight of 362.81 g/mol. Its IUPAC name is 2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,4-difluorophenyl)ethanol.

Molecular Properties

Compound Name2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,4-difluorophenyl)ethanol
PubChem CID146387791
Molecular FormulaC19H17ClF2N2O
Molecular Weight362.81 g/mol
Exact Mass362.10
IUPAC Name2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,4-difluorophenyl)ethanol
SMILESOC(CN1CCc2c([nH]c3ccc(Cl)cc23)C1)c1ccc(F)c(F)c1
InChIInChI=1S/C19H17ClF2N2O/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/h1-4,7-8,19,23,25H,5-6,9-10H2
InChIKeyLFFFRSVIXDAOPA-UHFFFAOYSA-N
XLogP4.19
TPSA39.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.81
LogP ≤ 54.19
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-dichlorophenyl)ethanol;ethane
CID 153405374
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
2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 146387772
6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide
CID 146387568
3-chloro-4-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-hydroxymethyl]phenol
CID 153405435
(2R)-1-[4-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol
CID 95309106
[3-chloro-5-(hydroxymethyl)phenyl]-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 146387934
2-amino-3-(4-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 146387922
2-[(3-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 766064

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-difluorophenyl)ethanol?
The IUPAC name of 2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,4-difluorophenyl)ethanol (CID 146387791) is 2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,4-difluorophenyl)ethanol.
What is the SMILES notation for 2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,4-difluorophenyl)ethanol?
The canonical SMILES for 2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,4-difluorophenyl)ethanol is OC(CN1CCc2c([nH]c3ccc(Cl)cc23)C1)c1ccc(F)c(F)c1.
What is the InChIKey of 2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,4-difluorophenyl)ethanol?
The InChIKey is LFFFRSVIXDAOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF2N2O/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/h1-4,7-8,19,23,25H,5-6,9-10H2.
What are the key properties of 2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,4-difluorophenyl)ethanol?
2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,4-difluorophenyl)ethanol has a molecular weight of 362.81 g/mol, XLogP of 4.19, 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-difluorophenyl)ethanol is sourced from PubChem (CID 146387791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).