2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-N-(4-fluorophenyl)acetamide

C21H21ClFN3O — CID 59368485

IUPAC2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-N-(4-fluorophenyl)acetamide
SMILESCN1CCc2c(n(CC(=O)Nc3ccc(F)cc3)c3ccc(Cl)cc23)CC1
InChIInChI=1S/C21H21ClFN3O/c1-25-10-8-17-18-12-14(22)2-7-19(18)26(20(17)9-11-25)13-21(27)24-16-5-3-15(23)4-6-16/h2-7,12H,8-11,13H2,1H3,(H,24,27)
InChIKeyNUXKDYHOKFBSDJ-UHFFFAOYSA-N
MW385.87 g/mol
LogP4.10
Rot. Bonds3

About 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-N-(4-fluorophenyl)acetamide

2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-N-(4-fluorophenyl)acetamide (PubChem CID 59368485) has the molecular formula C21H21ClFN3O and a molecular weight of 385.87 g/mol. Its IUPAC name is 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-N-(4-fluorophenyl)acetamide
PubChem CID59368485
Molecular FormulaC21H21ClFN3O
Molecular Weight385.87 g/mol
Exact Mass385.14
IUPAC Name2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-N-(4-fluorophenyl)acetamide
SMILESCN1CCc2c(n(CC(=O)Nc3ccc(F)cc3)c3ccc(Cl)cc23)CC1
InChIInChI=1S/C21H21ClFN3O/c1-25-10-8-17-18-12-14(22)2-7-19(18)26(20(17)9-11-25)13-21(27)24-16-5-3-15(23)4-6-16/h2-7,12H,8-11,13H2,1H3,(H,24,27)
InChIKeyNUXKDYHOKFBSDJ-UHFFFAOYSA-N
XLogP4.10
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.87
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-({2-[5-Chloro-1-(4-fluoro-phenyl)-1H-indol-3-yl]-ethyl}-methyl-amino)-propyl]-imidazolidin-2-one
CID 10788685
3-Chloro-7,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11(16)-tetraene
CID 9813866
2-[5-Chloro-2-(4-fluorophenyl)-1H-indol-3-YL]-N,N-dihexylacetamide
CID 10096284
1-(4-{[5-Chloro-1-(4-fluoro-phenyl)-1H-indol-3-ylmethyl]-methyl-amino}-butyl)-imidazolidin-2-one
CID 10670233
1-(2-{[5-Chloro-1-(4-fluoro-phenyl)-1H-indol-3-ylmethyl]-methyl-amino}-ethyl)-imidazolidin-2-one
CID 10834872
5-chloro-3'-methylspiro[1H-indole-3,1'-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indole]-2-one
CID 46867385
5-chlorospiro[1H-indole-3,1'-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indole]-2-one
CID 46867387
N-(4-chloro-2-fluorophenyl)-2-[4-(6-fluoroquinolin-4-yl)-2,3,6,7-tetrahydroazepin-1-yl]-2-oxoacetamide
CID 139296000
N-(4-chloro-2-fluorophenyl)-2-[4-(6-fluoroquinolin-4-yl)azepan-1-yl]-2-oxoacetamide
CID 139296001
1-(8-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)ethanone
CID 29133832
N-[(6-chloro-9-methyl-1,2,3,4-tetrahydrocarbazol-4-yl)methyl]cyclopropanecarboxamide
CID 10519515
N-[2-(2-Chloro-6H-isoindolo[2,1-a]indol-11-yl)-ethyl]-acetamide
CID 10520058

Frequently Asked Questions

What is the IUPAC name of 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-N-(4-fluorophenyl)acetamide (CID 59368485) is 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-N-(4-fluorophenyl)acetamide is CN1CCc2c(n(CC(=O)Nc3ccc(F)cc3)c3ccc(Cl)cc23)CC1.
What is the InChIKey of 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-N-(4-fluorophenyl)acetamide?
The InChIKey is NUXKDYHOKFBSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O/c1-25-10-8-17-18-12-14(22)2-7-19(18)26(20(17)9-11-25)13-21(27)24-16-5-3-15(23)4-6-16/h2-7,12H,8-11,13H2,1H3,(H,24,27).
What are the key properties of 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-N-(4-fluorophenyl)acetamide?
2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-N-(4-fluorophenyl)acetamide has a molecular weight of 385.87 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 59368485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).