6-(4-methoxyphenyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;1-oxo-7-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile

C39H29F3N6O3 — CID 90036213

IUPAC6-(4-methoxyphenyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;1-oxo-7-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
SMILESCOc1ccc(-c2cc(C#N)cc3c(C)c4n(c23)CCNC4=O)cc1.N#Cc1cc(-c2cc(F)c(F)c(F)c2)c2c(c1)cc1n2CCCNC1=O
InChIInChI=1S/C20H17N3O2.C19H12F3N3O/c1-12-16-9-13(11-21)10-17(14-3-5-15(25-2)6-4-14)19(16)23-8-7-22-20(24)18(12)23;20-14-6-11(7-15(21)17(14)22)13-5-10(9-23)4-12-8-16-19(26)24-2-1-3-25(16)18(12)13/h3-6,9-10H,7-8H2,1-2H3,(H,22,24);4-8H,1-3H2,(H,24,26)
InChIKeyMHJJCMWMWJAGEF-UHFFFAOYSA-N
MW686.69 g/mol
LogP6.97
Rot. Bonds3

About 6-(4-methoxyphenyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;1-oxo-7-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile

6-(4-methoxyphenyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;1-oxo-7-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile (PubChem CID 90036213) has the molecular formula C39H29F3N6O3 and a molecular weight of 686.69 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;1-oxo-7-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;1-oxo-7-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
PubChem CID90036213
Molecular FormulaC39H29F3N6O3
Molecular Weight686.69 g/mol
Exact Mass686.23
IUPAC Name6-(4-methoxyphenyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;1-oxo-7-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
SMILESCOc1ccc(-c2cc(C#N)cc3c(C)c4n(c23)CCNC4=O)cc1.N#Cc1cc(-c2cc(F)c(F)c(F)c2)c2c(c1)cc1n2CCCNC1=O
InChIInChI=1S/C20H17N3O2.C19H12F3N3O/c1-12-16-9-13(11-21)10-17(14-3-5-15(25-2)6-4-14)19(16)23-8-7-22-20(24)18(12)23;20-14-6-11(7-15(21)17(14)22)13-5-10(9-23)4-12-8-16-19(26)24-2-1-3-25(16)18(12)13/h3-6,9-10H,7-8H2,1-2H3,(H,22,24);4-8H,1-3H2,(H,24,26)
InChIKeyMHJJCMWMWJAGEF-UHFFFAOYSA-N
XLogP6.97
TPSA124.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.69
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 6-(4-methoxyphenyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;1-oxo-7-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile with MolForge

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Related Compounds

3-cyano-1-[(3-methoxyphenyl)methyl]-7-methyl-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 11442160
9-Fluoro-7-(4-methoxy-phenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
CID 73334818
7,8-Difluoro-6-(4-methoxy-phenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
CID 73334924
6-(4-Methoxyphenyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
CID 90036215
8-Fluoro-6-(4-methoxy-phenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
CID 90036587
8-Fluoro-6-(4-methoxy-phenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
CID 90680747
6-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-3-(3-fluoro-4-methoxyphenyl)-9H-carbazole-1-carboxamide
CID 66605760
5-cyano-N-[2-(1-hydroxycyclobutyl)ethyl]-1-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
CID 54581092
5-cyano-N-(2-hydroxy-2-methylpropyl)-1-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
CID 54586964
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(4-methoxyphenyl)quinoline-4-carboxamide
CID 150308639
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-indol-5-yl]phenyl]-2-fluorobenzamide
CID 172439075
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-indol-5-yl]phenyl]-4-fluorobenzamide
CID 172446014

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;1-oxo-7-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
The IUPAC name of 6-(4-methoxyphenyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;1-oxo-7-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile (CID 90036213) is 6-(4-methoxyphenyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;1-oxo-7-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile.
What is the SMILES notation for 6-(4-methoxyphenyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;1-oxo-7-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
The canonical SMILES for 6-(4-methoxyphenyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;1-oxo-7-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile is COc1ccc(-c2cc(C#N)cc3c(C)c4n(c23)CCNC4=O)cc1.N#Cc1cc(-c2cc(F)c(F)c(F)c2)c2c(c1)cc1n2CCCNC1=O.
What is the InChIKey of 6-(4-methoxyphenyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;1-oxo-7-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
The InChIKey is MHJJCMWMWJAGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2.C19H12F3N3O/c1-12-16-9-13(11-21)10-17(14-3-5-15(25-2)6-4-14)19(16)23-8-7-22-20(24)18(12)23;20-14-6-11(7-15(21)17(14)22)13-5-10(9-23)4-12-8-16-19(26)24-2-1-3-25(16)18(12)13/h3-6,9-10H,7-8H2,1-2H3,(H,22,24);4-8H,1-3H2,(H,24,26).
What are the key properties of 6-(4-methoxyphenyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;1-oxo-7-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
6-(4-methoxyphenyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;1-oxo-7-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile has a molecular weight of 686.69 g/mol, XLogP of 6.97, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;1-oxo-7-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile is sourced from PubChem (CID 90036213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).