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

C21H21ClFN3O — CID 140648280

IUPACN-[2-(9-chloro-1-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-4-fluorophenyl]acetamide
SMILESCC(=O)Nc1ccc(F)cc1-n1c2c(c3cc(Cl)ccc31)C(C)CNCC2
InChIInChI=1S/C21H21ClFN3O/c1-12-11-24-8-7-19-21(12)16-9-14(22)3-6-18(16)26(19)20-10-15(23)4-5-17(20)25-13(2)27/h3-6,9-10,12,24H,7-8,11H2,1-2H3,(H,25,27)
InChIKeyGJICSCRCRZQXTE-UHFFFAOYSA-N
MW385.87 g/mol
LogP4.63
Rot. Bonds2

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

N-[2-(9-chloro-1-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-4-fluorophenyl]acetamide (PubChem CID 140648280) has the molecular formula C21H21ClFN3O and a molecular weight of 385.87 g/mol. Its IUPAC name is N-[2-(9-chloro-1-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-4-fluorophenyl]acetamide.

Molecular Properties

Compound NameN-[2-(9-chloro-1-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-4-fluorophenyl]acetamide
PubChem CID140648280
Molecular FormulaC21H21ClFN3O
Molecular Weight385.87 g/mol
Exact Mass385.14
IUPAC NameN-[2-(9-chloro-1-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-4-fluorophenyl]acetamide
SMILESCC(=O)Nc1ccc(F)cc1-n1c2c(c3cc(Cl)ccc31)C(C)CNCC2
InChIInChI=1S/C21H21ClFN3O/c1-12-11-24-8-7-19-21(12)16-9-14(22)3-6-18(16)26(19)20-10-15(23)4-5-17(20)25-13(2)27/h3-6,9-10,12,24H,7-8,11H2,1-2H3,(H,25,27)
InChIKeyGJICSCRCRZQXTE-UHFFFAOYSA-N
XLogP4.63
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.87
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(9-chloro-1-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-4-fluorophenyl]acetamide?
The IUPAC name of N-[2-(9-chloro-1-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-4-fluorophenyl]acetamide (CID 140648280) is N-[2-(9-chloro-1-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-4-fluorophenyl]acetamide.
What is the SMILES notation for N-[2-(9-chloro-1-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-4-fluorophenyl]acetamide?
The canonical SMILES for N-[2-(9-chloro-1-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-4-fluorophenyl]acetamide is CC(=O)Nc1ccc(F)cc1-n1c2c(c3cc(Cl)ccc31)C(C)CNCC2.
What is the InChIKey of N-[2-(9-chloro-1-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-4-fluorophenyl]acetamide?
The InChIKey is GJICSCRCRZQXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O/c1-12-11-24-8-7-19-21(12)16-9-14(22)3-6-18(16)26(19)20-10-15(23)4-5-17(20)25-13(2)27/h3-6,9-10,12,24H,7-8,11H2,1-2H3,(H,25,27).
What are the key properties of N-[2-(9-chloro-1-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-4-fluorophenyl]acetamide?
N-[2-(9-chloro-1-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-4-fluorophenyl]acetamide has a molecular weight of 385.87 g/mol, XLogP of 4.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(9-chloro-1-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-4-fluorophenyl]acetamide is sourced from PubChem (CID 140648280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).