6-(4-tert-butylphenyl)-8-fluoro-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-10-methyl-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one

C41H37ClF4N4O3 — CID 157275963

IUPAC6-(4-tert-butylphenyl)-8-fluoro-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-10-methyl-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
SMILESCc1c2n(c3c(-c4ccc(C(C)(C)C)cc4)cc(F)cc13)CCNC2=O.Cc1c2n(c3c(-c4ccc(OC(F)(F)F)cc4)cc(Cl)cc13)CCNC2=O
InChIInChI=1S/C22H23FN2O.C19H14ClF3N2O2/c1-13-17-11-16(23)12-18(14-5-7-15(8-6-14)22(2,3)4)20(17)25-10-9-24-21(26)19(13)25;1-10-14-8-12(20)9-15(17(14)25-7-6-24-18(26)16(10)25)11-2-4-13(5-3-11)27-19(21,22)23/h5-8,11-12H,9-10H2,1-4H3,(H,24,26);2-5,8-9H,6-7H2,1H3,(H,24,26)
InChIKeyAZCIPWDTBXFARY-UHFFFAOYSA-N
MW745.22 g/mol
LogP9.71
Rot. Bonds3

About 6-(4-tert-butylphenyl)-8-fluoro-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-10-methyl-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one

6-(4-tert-butylphenyl)-8-fluoro-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-10-methyl-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one (PubChem CID 157275963) has the molecular formula C41H37ClF4N4O3 and a molecular weight of 745.22 g/mol. Its IUPAC name is 6-(4-tert-butylphenyl)-8-fluoro-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-10-methyl-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one.

Molecular Properties

Compound Name6-(4-tert-butylphenyl)-8-fluoro-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-10-methyl-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
PubChem CID157275963
Molecular FormulaC41H37ClF4N4O3
Molecular Weight745.22 g/mol
Exact Mass744.25
IUPAC Name6-(4-tert-butylphenyl)-8-fluoro-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-10-methyl-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
SMILESCc1c2n(c3c(-c4ccc(C(C)(C)C)cc4)cc(F)cc13)CCNC2=O.Cc1c2n(c3c(-c4ccc(OC(F)(F)F)cc4)cc(Cl)cc13)CCNC2=O
InChIInChI=1S/C22H23FN2O.C19H14ClF3N2O2/c1-13-17-11-16(23)12-18(14-5-7-15(8-6-14)22(2,3)4)20(17)25-10-9-24-21(26)19(13)25;1-10-14-8-12(20)9-15(17(14)25-7-6-24-18(26)16(10)25)11-2-4-13(5-3-11)27-19(21,22)23/h5-8,11-12H,9-10H2,1-4H3,(H,24,26);2-5,8-9H,6-7H2,1H3,(H,24,26)
InChIKeyAZCIPWDTBXFARY-UHFFFAOYSA-N
XLogP9.71
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.22
LogP ≤ 59.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(4-tert-butylphenyl)-8-fluoro-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-10-methyl-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one with MolForge

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Related Compounds

8-Chloro-6-(4-methoxy-phenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
CID 73335107
N-[2-[[2,2-bis(4-fluorophenyl)-5-[4-(2-methoxyphenyl)piperidin-1-yl]pentyl]amino]-2-oxoethyl]-5-chloro-1H-indole-2-carboxamide
CID 9939913
5-Chloro-1,3-dimethyl-7-[4-(trifluoromethoxy)-phenyl]indole-2-carboxamide
CID 117955762
8-Fluoro-10-methyl-6-(4-trifluoromethoxy-phenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
CID 118341131
8-Chloro-10-methyl-6-(4-trifluoromethoxy-phenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
CID 118341143
5-chloro-7-(4-cyanophenyl)-3-methyl-1H-indole-2-carboxamide;5-chloro-7-(2,4-difluorophenyl)-3-methyl-1H-indole-2-carboxamide;5-chloro-3-methyl-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide
CID 157289193
[1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone;tert-butyl N-[3-[5-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate
CID 157484389
5-chloro-7-(2,4-difluorophenyl)-3-methyl-1H-indole-2-carboxamide;5-chloro-3-methyl-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide
CID 157843271
5-chloro-7-(4-cyanophenyl)-1,3-dimethylindole-2-carboxamide;5-chloro-7-(2,4-dichlorophenyl)-3-methyl-1H-indole-2-carboxamide;5-chloro-1,3-dimethyl-7-[4-(trifluoromethoxy)phenyl]indole-2-carboxamide
CID 158116455
5-chloro-N-[[1-[2-(4-methoxyphenyl)propan-2-yl]piperidin-3-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide;5-chloro-N-(piperidin-3-ylmethyl)-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide;1-(2-chloropropan-2-yl)-4-methoxybenzene;methane
CID 158261374
6-(2,4-dichlorophenyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;10-methyl-1-oxo-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
CID 160121322
5-chloro-1,3-dimethyl-7-[4-(trifluoromethyl)phenyl]indole-2-carboxamide;5-cyano-3-methyl-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide
CID 161184207

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylphenyl)-8-fluoro-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-10-methyl-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one?
The IUPAC name of 6-(4-tert-butylphenyl)-8-fluoro-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-10-methyl-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one (CID 157275963) is 6-(4-tert-butylphenyl)-8-fluoro-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-10-methyl-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one.
What is the SMILES notation for 6-(4-tert-butylphenyl)-8-fluoro-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-10-methyl-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one?
The canonical SMILES for 6-(4-tert-butylphenyl)-8-fluoro-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-10-methyl-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one is Cc1c2n(c3c(-c4ccc(C(C)(C)C)cc4)cc(F)cc13)CCNC2=O.Cc1c2n(c3c(-c4ccc(OC(F)(F)F)cc4)cc(Cl)cc13)CCNC2=O.
What is the InChIKey of 6-(4-tert-butylphenyl)-8-fluoro-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-10-methyl-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one?
The InChIKey is AZCIPWDTBXFARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O.C19H14ClF3N2O2/c1-13-17-11-16(23)12-18(14-5-7-15(8-6-14)22(2,3)4)20(17)25-10-9-24-21(26)19(13)25;1-10-14-8-12(20)9-15(17(14)25-7-6-24-18(26)16(10)25)11-2-4-13(5-3-11)27-19(21,22)23/h5-8,11-12H,9-10H2,1-4H3,(H,24,26);2-5,8-9H,6-7H2,1H3,(H,24,26).
What are the key properties of 6-(4-tert-butylphenyl)-8-fluoro-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-10-methyl-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one?
6-(4-tert-butylphenyl)-8-fluoro-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-10-methyl-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one has a molecular weight of 745.22 g/mol, XLogP of 9.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylphenyl)-8-fluoro-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-10-methyl-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 157275963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).