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

C21H21ClFN3O — CID 140636268

IUPACN-[2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-4-fluorophenyl]acetamide
SMILESCC(=O)Nc1ccc(F)cc1-n1c2c(c3cc(Cl)ccc31)CCN(C)CC2
InChIInChI=1S/C21H21ClFN3O/c1-13(27)24-18-5-4-15(23)12-21(18)26-19-6-3-14(22)11-17(19)16-7-9-25(2)10-8-20(16)26/h3-6,11-12H,7-10H2,1-2H3,(H,24,27)
InChIKeyFQGIWLLUAQHNPK-UHFFFAOYSA-N
MW385.87 g/mol
LogP4.41
Rot. Bonds2

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

N-[2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-4-fluorophenyl]acetamide (PubChem CID 140636268) has the molecular formula C21H21ClFN3O and a molecular weight of 385.87 g/mol. Its IUPAC name is N-[2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-4-fluorophenyl]acetamide.

Molecular Properties

Compound NameN-[2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-4-fluorophenyl]acetamide
PubChem CID140636268
Molecular FormulaC21H21ClFN3O
Molecular Weight385.87 g/mol
Exact Mass385.14
IUPAC NameN-[2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-4-fluorophenyl]acetamide
SMILESCC(=O)Nc1ccc(F)cc1-n1c2c(c3cc(Cl)ccc31)CCN(C)CC2
InChIInChI=1S/C21H21ClFN3O/c1-13(27)24-18-5-4-15(23)12-21(18)26-19-6-3-14(22)11-17(19)16-7-9-25(2)10-8-20(16)26/h3-6,11-12H,7-10H2,1-2H3,(H,24,27)
InChIKeyFQGIWLLUAQHNPK-UHFFFAOYSA-N
XLogP4.41
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.87
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

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
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
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
N-[2-(11-chloro-6,7-dihydro-5H-indolo[2,1-a][2]benzazepin-13-yl)ethyl]acetamide
CID 10641756
N-[(6-chloro-9-methyl-1,2,3,4-tetrahydrocarbazol-4-yl)methyl]acetamide
CID 10827392
Cyclohexanecarboxylic acid (5-chloro-1-methyl-1H-indol-2-ylmethyl)-amide
CID 6498761
4-[2-(4-chlorophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)piperazin-2-one
CID 49836013
4-[2-(4-chlorophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-yl)piperazin-2-one
CID 49869915

Frequently Asked Questions

What is the IUPAC name of N-[2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-4-fluorophenyl]acetamide?
The IUPAC name of N-[2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-4-fluorophenyl]acetamide (CID 140636268) is N-[2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-4-fluorophenyl]acetamide.
What is the SMILES notation for N-[2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-4-fluorophenyl]acetamide?
The canonical SMILES for N-[2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-4-fluorophenyl]acetamide is CC(=O)Nc1ccc(F)cc1-n1c2c(c3cc(Cl)ccc31)CCN(C)CC2.
What is the InChIKey of N-[2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-4-fluorophenyl]acetamide?
The InChIKey is FQGIWLLUAQHNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O/c1-13(27)24-18-5-4-15(23)12-21(18)26-19-6-3-14(22)11-17(19)16-7-9-25(2)10-8-20(16)26/h3-6,11-12H,7-10H2,1-2H3,(H,24,27).
What are the key properties of N-[2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-4-fluorophenyl]acetamide?
N-[2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-4-fluorophenyl]acetamide has a molecular weight of 385.87 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-4-fluorophenyl]acetamide is sourced from PubChem (CID 140636268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).