(R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2,5-dichlorothiophen-3-yl)methanol

C24H24Cl2N2OS — CID 142819652

IUPAC(R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2,5-dichlorothiophen-3-yl)methanol
SMILESCc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@@H](O)c4cc(Cl)sc4Cl)[C@@]2(C)C3)cc1
InChIInChI=1S/C24H24Cl2N2OS/c1-14-6-8-17(9-7-14)28-20-10-16-4-3-5-19(24(16,2)12-15(20)13-27-28)22(29)18-11-21(25)30-23(18)26/h6-11,13,19,22,29H,3-5,12H2,1-2H3/t19-,22+,24+/m1/s1
InChIKeyVWJANPVBSCIWTL-UCFCWBNQSA-N
MW459.44 g/mol
LogP7.03
Rot. Bonds3

About (R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2,5-dichlorothiophen-3-yl)methanol

(R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2,5-dichlorothiophen-3-yl)methanol (PubChem CID 142819652) has the molecular formula C24H24Cl2N2OS and a molecular weight of 459.44 g/mol. Its IUPAC name is (R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2,5-dichlorothiophen-3-yl)methanol.

Molecular Properties

Compound Name(R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2,5-dichlorothiophen-3-yl)methanol
PubChem CID142819652
Molecular FormulaC24H24Cl2N2OS
Molecular Weight459.44 g/mol
Exact Mass458.10
IUPAC Name(R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2,5-dichlorothiophen-3-yl)methanol
SMILESCc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@@H](O)c4cc(Cl)sc4Cl)[C@@]2(C)C3)cc1
InChIInChI=1S/C24H24Cl2N2OS/c1-14-6-8-17(9-7-14)28-20-10-16-4-3-5-19(24(16,2)12-15(20)13-27-28)22(29)18-11-21(25)30-23(18)26/h6-11,13,19,22,29H,3-5,12H2,1-2H3/t19-,22+,24+/m1/s1
InChIKeyVWJANPVBSCIWTL-UCFCWBNQSA-N
XLogP7.03
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.44
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2,5-dichlorothiophen-3-yl)methanol with MolForge

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Related Compounds

(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl]-1-(thiophen-3-yl)ethan-1-ol
CID 10386752
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl](thiophen-3-yl)methanol
CID 10475742
(S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H-cyclopenta[f]indazol-5-yl](1-benzothiophen-3-yl)methanol
CID 10048339
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H-cyclopenta[f]indazol-5-yl](thiophen-3-yl)methanol
CID 10317646
(S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H-cyclopenta[f]indazol-5-yl](thiophen-3-yl)methanol
CID 10407417
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H-cyclopenta[f]indazol-5-yl](1-benzothiophen-3-yl)methanol
CID 10410448
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl](1-benzothiophen-3-yl)methanol
CID 10478638
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl](4-chlorophenyl)methanol
CID 11475733
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl](1-benzothiophen-2-yl)methanol
CID 23648197
(S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H-cyclopenta[f]indazol-5-yl](1-benzothiophen-2-yl)methanol
CID 23648198
Cyclopenta[f]indazole, 15
CID 23648199
(S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl](1-benzothiophen-3-yl)methanol
CID 23648200

Frequently Asked Questions

What is the IUPAC name of (R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2,5-dichlorothiophen-3-yl)methanol?
The IUPAC name of (R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2,5-dichlorothiophen-3-yl)methanol (CID 142819652) is (R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2,5-dichlorothiophen-3-yl)methanol.
What is the SMILES notation for (R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2,5-dichlorothiophen-3-yl)methanol?
The canonical SMILES for (R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2,5-dichlorothiophen-3-yl)methanol is Cc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@@H](O)c4cc(Cl)sc4Cl)[C@@]2(C)C3)cc1.
What is the InChIKey of (R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2,5-dichlorothiophen-3-yl)methanol?
The InChIKey is VWJANPVBSCIWTL-UCFCWBNQSA-N. The full InChI is InChI=1S/C24H24Cl2N2OS/c1-14-6-8-17(9-7-14)28-20-10-16-4-3-5-19(24(16,2)12-15(20)13-27-28)22(29)18-11-21(25)30-23(18)26/h6-11,13,19,22,29H,3-5,12H2,1-2H3/t19-,22+,24+/m1/s1.
What are the key properties of (R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2,5-dichlorothiophen-3-yl)methanol?
(R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2,5-dichlorothiophen-3-yl)methanol has a molecular weight of 459.44 g/mol, XLogP of 7.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2,5-dichlorothiophen-3-yl)methanol is sourced from PubChem (CID 142819652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).