7,8-dichloro-1-methyl-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one

C15H13Cl2F3N2O — CID 171821171

IUPAC7,8-dichloro-1-methyl-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one
SMILESCC1C(=O)NCCc2c1c1ccc(Cl)c(Cl)c1n2CC(F)(F)F
InChIInChI=1S/C15H13Cl2F3N2O/c1-7-11-8-2-3-9(16)12(17)13(8)22(6-15(18,19)20)10(11)4-5-21-14(7)23/h2-3,7H,4-6H2,1H3,(H,21,23)
InChIKeySMOCWFZGIAKYMG-UHFFFAOYSA-N
MW365.18 g/mol
LogP4.29
Rot. Bonds1

About 7,8-dichloro-1-methyl-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one

7,8-dichloro-1-methyl-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one (PubChem CID 171821171) has the molecular formula C15H13Cl2F3N2O and a molecular weight of 365.18 g/mol. Its IUPAC name is 7,8-dichloro-1-methyl-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one.

Molecular Properties

Compound Name7,8-dichloro-1-methyl-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one
PubChem CID171821171
Molecular FormulaC15H13Cl2F3N2O
Molecular Weight365.18 g/mol
Exact Mass364.04
IUPAC Name7,8-dichloro-1-methyl-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one
SMILESCC1C(=O)NCCc2c1c1ccc(Cl)c(Cl)c1n2CC(F)(F)F
InChIInChI=1S/C15H13Cl2F3N2O/c1-7-11-8-2-3-9(16)12(17)13(8)22(6-15(18,19)20)10(11)4-5-21-14(7)23/h2-3,7H,4-6H2,1H3,(H,21,23)
InChIKeySMOCWFZGIAKYMG-UHFFFAOYSA-N
XLogP4.29
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.18
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Bauerine C
CID 189883
5-(3,4-Dichlorobenzyl)-7,12-dihydroindolo[3,2-d][1]benzazepin-6(5H)-one
CID 44818608
2-[(5R)-7,8-dichloro-5-(2,2-difluoropropyl)-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl]acetonitrile
CID 171775106
4-(Aminomethyl)-7,8-dichloro-3,3,9-trimethyl-2,4-dihydropyrido[3,4-b]indol-1-one
CID 45029055
(4RS)-N-[(7,3,9-trimethyl-1-oxo-2,3,4,9-tetrahydro-1H-beta-carbolin-4-yl)methyl]acetamide
CID 45029457
7,8-bis(chloranyl)-9-methyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one
CID 16750616
(2S)-N-[7,8-dichloro-6-(difluoromethyl)-1-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]-2-hydroxypropanamide
CID 171774812
N-[7,8-dichloro-6-(difluoromethyl)-1-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]-2-hydroxyacetamide
CID 171774821
N-[(1S)-7,8-dichloro-1-methyl-2-oxo-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]-2-hydroxyacetamide
CID 171774824
7,8-dichloro-10-(3,3-difluoropropylamino)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171774825
7,8-dichloro-10-(2,2-difluoroethylamino)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171774862
10-[2-[Tert-butyl(dimethyl)silyl]oxyethylamino]-7,8-dichloro-6-(difluoromethyl)-1-methyl-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one
CID 171774871

Frequently Asked Questions

What is the IUPAC name of 7,8-dichloro-1-methyl-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one?
The IUPAC name of 7,8-dichloro-1-methyl-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one (CID 171821171) is 7,8-dichloro-1-methyl-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one.
What is the SMILES notation for 7,8-dichloro-1-methyl-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one?
The canonical SMILES for 7,8-dichloro-1-methyl-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one is CC1C(=O)NCCc2c1c1ccc(Cl)c(Cl)c1n2CC(F)(F)F.
What is the InChIKey of 7,8-dichloro-1-methyl-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one?
The InChIKey is SMOCWFZGIAKYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2F3N2O/c1-7-11-8-2-3-9(16)12(17)13(8)22(6-15(18,19)20)10(11)4-5-21-14(7)23/h2-3,7H,4-6H2,1H3,(H,21,23).
What are the key properties of 7,8-dichloro-1-methyl-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one?
7,8-dichloro-1-methyl-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one has a molecular weight of 365.18 g/mol, XLogP of 4.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dichloro-1-methyl-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one is sourced from PubChem (CID 171821171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).