1-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)propan-1-one

C15H16ClFN2O — CID 139387815

IUPAC1-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)propan-1-one
SMILESCCC(=O)N1CCc2c(c3ccc(Cl)c(F)c3n2C)C1
InChIInChI=1S/C15H16ClFN2O/c1-3-13(20)19-7-6-12-10(8-19)9-4-5-11(16)14(17)15(9)18(12)2/h4-5H,3,6-8H2,1-2H3
InChIKeyKHWLYERDLFWIAC-UHFFFAOYSA-N
MW294.76 g/mol
LogP3.27
Rot. Bonds1

About 1-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)propan-1-one

1-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)propan-1-one (PubChem CID 139387815) has the molecular formula C15H16ClFN2O and a molecular weight of 294.76 g/mol. Its IUPAC name is 1-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)propan-1-one
PubChem CID139387815
Molecular FormulaC15H16ClFN2O
Molecular Weight294.76 g/mol
Exact Mass294.09
IUPAC Name1-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)propan-1-one
SMILESCCC(=O)N1CCc2c(c3ccc(Cl)c(F)c3n2C)C1
InChIInChI=1S/C15H16ClFN2O/c1-3-13(20)19-7-6-12-10(8-19)9-4-5-11(16)14(17)15(9)18(12)2/h4-5H,3,6-8H2,1-2H3
InChIKeyKHWLYERDLFWIAC-UHFFFAOYSA-N
XLogP3.27
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.76
LogP ≤ 53.27
H-Bond Donors ≤ 50
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-chloro-1-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethanone
CID 42695028
tert-butyl (3S,5R)-4-[[1-[2-[3-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-3-oxopropyl]phenyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carboxylate
CID 166354079
tert-butyl (4R,5R)-4-[1-[2-[3-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-3-oxopropyl]phenyl]triazol-4-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 167849295
(3,4-dichlorophenyl)-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)methanone
CID 113089087
(4-chlorophenyl)-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)methanone
CID 113089107
1-[7-chloro-6-(2,2-difluoroethoxy)-5-methyl-9-(1-propylpyrazol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 155117349
1-[3-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
CID 50834076
2-propanoyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 56766556
1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]propan-1-one
CID 144973664
5-methyl-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxamide
CID 42695045
2,5-dichloro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16942977
5-methyl-N-(4-methylsulfanylphenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxamide
CID 42695075

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)propan-1-one?
The IUPAC name of 1-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)propan-1-one (CID 139387815) is 1-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)propan-1-one.
What is the SMILES notation for 1-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)propan-1-one?
The canonical SMILES for 1-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)propan-1-one is CCC(=O)N1CCc2c(c3ccc(Cl)c(F)c3n2C)C1.
What is the InChIKey of 1-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)propan-1-one?
The InChIKey is KHWLYERDLFWIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN2O/c1-3-13(20)19-7-6-12-10(8-19)9-4-5-11(16)14(17)15(9)18(12)2/h4-5H,3,6-8H2,1-2H3.
What are the key properties of 1-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)propan-1-one?
1-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)propan-1-one has a molecular weight of 294.76 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)propan-1-one is sourced from PubChem (CID 139387815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).