(4aS)-4a-methyl-1-(4-methylphenyl)-5-methylsulfanyl-5-propylsulfanyl-6,7-dihydro-4H-cyclopenta[f]indazole

C22H28N2S2 — CID 142958460

IUPAC(4aS)-4a-methyl-1-(4-methylphenyl)-5-methylsulfanyl-5-propylsulfanyl-6,7-dihydro-4H-cyclopenta[f]indazole
SMILESCCCSC1(SC)CCC2=Cc3c(cnn3-c3ccc(C)cc3)C[C@@]21C
InChIInChI=1S/C22H28N2S2/c1-5-12-26-22(25-4)11-10-18-13-20-17(14-21(18,22)3)15-23-24(20)19-8-6-16(2)7-9-19/h6-9,13,15H,5,10-12,14H2,1-4H3/t21-,22?/m0/s1
InChIKeyBQSGFWLVXWRFFB-HMTLIYDFSA-N
MW384.61 g/mol
LogP6.12
Rot. Bonds5

About (4aS)-4a-methyl-1-(4-methylphenyl)-5-methylsulfanyl-5-propylsulfanyl-6,7-dihydro-4H-cyclopenta[f]indazole

(4aS)-4a-methyl-1-(4-methylphenyl)-5-methylsulfanyl-5-propylsulfanyl-6,7-dihydro-4H-cyclopenta[f]indazole (PubChem CID 142958460) has the molecular formula C22H28N2S2 and a molecular weight of 384.61 g/mol. Its IUPAC name is (4aS)-4a-methyl-1-(4-methylphenyl)-5-methylsulfanyl-5-propylsulfanyl-6,7-dihydro-4H-cyclopenta[f]indazole.

Molecular Properties

Compound Name(4aS)-4a-methyl-1-(4-methylphenyl)-5-methylsulfanyl-5-propylsulfanyl-6,7-dihydro-4H-cyclopenta[f]indazole
PubChem CID142958460
Molecular FormulaC22H28N2S2
Molecular Weight384.61 g/mol
Exact Mass384.17
IUPAC Name(4aS)-4a-methyl-1-(4-methylphenyl)-5-methylsulfanyl-5-propylsulfanyl-6,7-dihydro-4H-cyclopenta[f]indazole
SMILESCCCSC1(SC)CCC2=Cc3c(cnn3-c3ccc(C)cc3)C[C@@]21C
InChIInChI=1S/C22H28N2S2/c1-5-12-26-22(25-4)11-10-18-13-20-17(14-21(18,22)3)15-23-24(20)19-8-6-16(2)7-9-19/h6-9,13,15H,5,10-12,14H2,1-4H3/t21-,22?/m0/s1
InChIKeyBQSGFWLVXWRFFB-HMTLIYDFSA-N
XLogP6.12
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.61
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4,4'a-dimethyl-1'-(4-methylphenyl)spiro[1,3-dioxane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole];ethane
CID 142958453
(5R)-5-fluoro-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazole-5-carbaldehyde
CID 142819388
[4a-methyl-1-(4-methylphenyl)-5-(3-oxopropyl)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl] acetate;ethane
CID 142937758
methanol;4-(methoxymethyl)-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
CID 142958404
(4aR)-1-(4-fluorophenyl)-4a-methylspiro[6,7-dihydro-4H-cyclopenta[f]indazole-5,1'-cyclopentane]
CID 58713709
(2S,4S,4'aS)-4-ethenyl-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 142958540
1-[(4aR,5S)-1-(4-fluorophenyl)-4a,5-dimethyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-3-methylbutan-2-ol
CID 70818654
(4S,4'aS,5R)-1'-(4-fluorophenyl)-4,4'a,5-trimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
CID 58713710
(4aS,5R)-5-ethynyl-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol
CID 10267263
4-ethyl-1'-(4-fluorophenyl)-4'a,5-dimethylspiro[1,3-dithiolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
CID 142958392
(4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 58713755
(4'aS,6R)-1'-(4-fluorophenyl)-3,4'a-dimethylspiro[2,5-dihydropyran-6,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 11233850

Frequently Asked Questions

What is the IUPAC name of (4aS)-4a-methyl-1-(4-methylphenyl)-5-methylsulfanyl-5-propylsulfanyl-6,7-dihydro-4H-cyclopenta[f]indazole?
The IUPAC name of (4aS)-4a-methyl-1-(4-methylphenyl)-5-methylsulfanyl-5-propylsulfanyl-6,7-dihydro-4H-cyclopenta[f]indazole (CID 142958460) is (4aS)-4a-methyl-1-(4-methylphenyl)-5-methylsulfanyl-5-propylsulfanyl-6,7-dihydro-4H-cyclopenta[f]indazole.
What is the SMILES notation for (4aS)-4a-methyl-1-(4-methylphenyl)-5-methylsulfanyl-5-propylsulfanyl-6,7-dihydro-4H-cyclopenta[f]indazole?
The canonical SMILES for (4aS)-4a-methyl-1-(4-methylphenyl)-5-methylsulfanyl-5-propylsulfanyl-6,7-dihydro-4H-cyclopenta[f]indazole is CCCSC1(SC)CCC2=Cc3c(cnn3-c3ccc(C)cc3)C[C@@]21C.
What is the InChIKey of (4aS)-4a-methyl-1-(4-methylphenyl)-5-methylsulfanyl-5-propylsulfanyl-6,7-dihydro-4H-cyclopenta[f]indazole?
The InChIKey is BQSGFWLVXWRFFB-HMTLIYDFSA-N. The full InChI is InChI=1S/C22H28N2S2/c1-5-12-26-22(25-4)11-10-18-13-20-17(14-21(18,22)3)15-23-24(20)19-8-6-16(2)7-9-19/h6-9,13,15H,5,10-12,14H2,1-4H3/t21-,22?/m0/s1.
What are the key properties of (4aS)-4a-methyl-1-(4-methylphenyl)-5-methylsulfanyl-5-propylsulfanyl-6,7-dihydro-4H-cyclopenta[f]indazole?
(4aS)-4a-methyl-1-(4-methylphenyl)-5-methylsulfanyl-5-propylsulfanyl-6,7-dihydro-4H-cyclopenta[f]indazole has a molecular weight of 384.61 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-4a-methyl-1-(4-methylphenyl)-5-methylsulfanyl-5-propylsulfanyl-6,7-dihydro-4H-cyclopenta[f]indazole is sourced from PubChem (CID 142958460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).