6-methyl-2-methylsulfonyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

C20H19N3O3S — CID 118257615

IUPAC6-methyl-2-methylsulfonyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESCC1C(=O)C(C#N)=CC2(c3ccccc3)c3nn(S(C)(=O)=O)cc3CCC12
InChIInChI=1S/C20H19N3O3S/c1-13-17-9-8-14-12-23(27(2,25)26)22-19(14)20(17,10-15(11-21)18(13)24)16-6-4-3-5-7-16/h3-7,10,12-13,17H,8-9H2,1-2H3
InChIKeyDIXMVNYQPGHELS-UHFFFAOYSA-N
MW381.46 g/mol
LogP2.21
Rot. Bonds2

About 6-methyl-2-methylsulfonyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

6-methyl-2-methylsulfonyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (PubChem CID 118257615) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 6-methyl-2-methylsulfonyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-methylsulfonyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
PubChem CID118257615
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name6-methyl-2-methylsulfonyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESCC1C(=O)C(C#N)=CC2(c3ccccc3)c3nn(S(C)(=O)=O)cc3CCC12
InChIInChI=1S/C20H19N3O3S/c1-13-17-9-8-14-12-23(27(2,25)26)22-19(14)20(17,10-15(11-21)18(13)24)16-6-4-3-5-7-16/h3-7,10,12-13,17H,8-9H2,1-2H3
InChIKeyDIXMVNYQPGHELS-UHFFFAOYSA-N
XLogP2.21
TPSA92.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5aR,6R,9aR)-2-(2-hydroxyacetyl)-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 118257413
[2-[(5aS,6S,9aR)-8-cyano-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-2-yl]-2-oxoethyl]carbamic acid
CID 118291754
2,6-dimethyl-7-oxo-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 118291588
(5aS,6S,9aR)-1-[(4-bromophenyl)methyl]-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 118291744
(4aS,5S,8aR)-2-(2,2-difluoroethyl)-5-methyl-1,6-dioxo-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile
CID 135188017
3-[(6aS,7S,10aR)-9-cyano-7-methyl-8-oxo-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]benzoic acid
CID 118291739
4-[3-[(5aS,6S,9aR)-8-cyano-2,6-dimethyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-3-yl]phenyl]benzamide
CID 118291851
(5aS,6S,9aR)-1,6-dimethyl-7-oxo-9a-phenyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 118291735
(6aS,7S,10aR)-4-[1-(2-hydroxyethyl)pyrazol-4-yl]-2,7-dimethyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 118290997
(9aR)-2,6-dimethyl-7-oxo-3,9a-diphenyl-3,3a,4,5,5a,6-hexahydrobenzo[g]indazole-8-carbonitrile
CID 118257561
(3R,3aR,5aS,6S,9aR)-2,6-dimethyl-7-oxo-3,9a-diphenyl-3,3a,4,5,5a,6-hexahydrobenzo[g]indazole-8-carbonitrile
CID 118291012
3-[(6aS,7S,10aR)-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]-N-phenylbenzamide
CID 118291708

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-methylsulfonyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The IUPAC name of 6-methyl-2-methylsulfonyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (CID 118257615) is 6-methyl-2-methylsulfonyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.
What is the SMILES notation for 6-methyl-2-methylsulfonyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The canonical SMILES for 6-methyl-2-methylsulfonyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is CC1C(=O)C(C#N)=CC2(c3ccccc3)c3nn(S(C)(=O)=O)cc3CCC12.
What is the InChIKey of 6-methyl-2-methylsulfonyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The InChIKey is DIXMVNYQPGHELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-13-17-9-8-14-12-23(27(2,25)26)22-19(14)20(17,10-15(11-21)18(13)24)16-6-4-3-5-7-16/h3-7,10,12-13,17H,8-9H2,1-2H3.
What are the key properties of 6-methyl-2-methylsulfonyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
6-methyl-2-methylsulfonyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile has a molecular weight of 381.46 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-methylsulfonyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 118257615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).