3-(7-chloro-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indol-2-yl)-1-(3,4-dichlorophenyl)propan-1-ol

C21H21Cl3N2O — CID 146388065

IUPAC3-(7-chloro-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indol-2-yl)-1-(3,4-dichlorophenyl)propan-1-ol
SMILESOC(CCN1CCCc2c([nH]c3ccc(Cl)cc23)C1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H21Cl3N2O/c22-14-4-6-19-16(11-14)15-2-1-8-26(12-20(15)25-19)9-7-21(27)13-3-5-17(23)18(24)10-13/h3-6,10-11,21,25,27H,1-2,7-9,12H2
InChIKeyQRADWPOTEUFUTM-UHFFFAOYSA-N
MW423.77 g/mol
LogP6.00
Rot. Bonds4

About 3-(7-chloro-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indol-2-yl)-1-(3,4-dichlorophenyl)propan-1-ol

3-(7-chloro-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indol-2-yl)-1-(3,4-dichlorophenyl)propan-1-ol (PubChem CID 146388065) has the molecular formula C21H21Cl3N2O and a molecular weight of 423.77 g/mol. Its IUPAC name is 3-(7-chloro-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indol-2-yl)-1-(3,4-dichlorophenyl)propan-1-ol.

Molecular Properties

Compound Name3-(7-chloro-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indol-2-yl)-1-(3,4-dichlorophenyl)propan-1-ol
PubChem CID146388065
Molecular FormulaC21H21Cl3N2O
Molecular Weight423.77 g/mol
Exact Mass422.07
IUPAC Name3-(7-chloro-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indol-2-yl)-1-(3,4-dichlorophenyl)propan-1-ol
SMILESOC(CCN1CCCc2c([nH]c3ccc(Cl)cc23)C1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H21Cl3N2O/c22-14-4-6-19-16(11-14)15-2-1-8-26(12-20(15)25-19)9-7-21(27)13-3-5-17(23)18(24)10-13/h3-6,10-11,21,25,27H,1-2,7-9,12H2
InChIKeyQRADWPOTEUFUTM-UHFFFAOYSA-N
XLogP6.00
TPSA39.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.77
LogP ≤ 56.00
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
2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,4-difluorophenyl)ethanol
CID 146387791
2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,5-dichlorophenyl)ethanone
CID 146381498
3-(azepan-1-yl)-1-(4-chloro-3-methylphenyl)propan-1-ol
CID 82074595
2-ethyl-7-fluoro-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole
CID 71425514
9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylic acid
CID 90294086
1-(4-chloro-3-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-ol
CID 82074589
3-chloro-4-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-hydroxymethyl]phenol
CID 153405435
1-(9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indol-2-yl)ethanone
CID 67357282
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-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 146387772

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indol-2-yl)-1-(3,4-dichlorophenyl)propan-1-ol?
The IUPAC name of 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) is 3-(7-chloro-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indol-2-yl)-1-(3,4-dichlorophenyl)propan-1-ol.
What is the SMILES notation for 3-(7-chloro-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indol-2-yl)-1-(3,4-dichlorophenyl)propan-1-ol?
The canonical SMILES for 3-(7-chloro-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indol-2-yl)-1-(3,4-dichlorophenyl)propan-1-ol is OC(CCN1CCCc2c([nH]c3ccc(Cl)cc23)C1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(7-chloro-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indol-2-yl)-1-(3,4-dichlorophenyl)propan-1-ol?
The InChIKey is QRADWPOTEUFUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl3N2O/c22-14-4-6-19-16(11-14)15-2-1-8-26(12-20(15)25-19)9-7-21(27)13-3-5-17(23)18(24)10-13/h3-6,10-11,21,25,27H,1-2,7-9,12H2.
What are the key properties of 3-(7-chloro-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indol-2-yl)-1-(3,4-dichlorophenyl)propan-1-ol?
3-(7-chloro-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indol-2-yl)-1-(3,4-dichlorophenyl)propan-1-ol has a molecular weight of 423.77 g/mol, XLogP of 6.00, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indol-2-yl)-1-(3,4-dichlorophenyl)propan-1-ol is sourced from PubChem (CID 146388065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).