(1S)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]ethanol

C21H26N2O — CID 164626842

IUPAC(1S)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]ethanol
SMILESCc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@H](C)O)[C@@]2(C)C3)cc1
InChIInChI=1S/C21H26N2O/c1-14-7-9-18(10-8-14)23-20-11-17-5-4-6-19(15(2)24)21(17,3)12-16(20)13-22-23/h7-11,13,15,19,24H,4-6,12H2,1-3H3/t15-,19+,21-/m0/s1
InChIKeyNEEUNPHRBDQZAB-DLVCFXQMSA-N
MW322.45 g/mol
LogP4.31
Rot. Bonds2

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

(1S)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]ethanol (PubChem CID 164626842) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is (1S)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]ethanol
PubChem CID164626842
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name(1S)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]ethanol
SMILESCc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@H](C)O)[C@@]2(C)C3)cc1
InChIInChI=1S/C21H26N2O/c1-14-7-9-18(10-8-14)23-20-11-17-5-4-6-19(15(2)24)21(17,3)12-16(20)13-22-23/h7-11,13,15,19,24H,4-6,12H2,1-3H3/t15-,19+,21-/m0/s1
InChIKeyNEEUNPHRBDQZAB-DLVCFXQMSA-N
XLogP4.31
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]ethanol?
The IUPAC name of (1S)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]ethanol (CID 164626842) is (1S)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]ethanol.
What is the SMILES notation for (1S)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]ethanol?
The canonical SMILES for (1S)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]ethanol is Cc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@H](C)O)[C@@]2(C)C3)cc1.
What is the InChIKey of (1S)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]ethanol?
The InChIKey is NEEUNPHRBDQZAB-DLVCFXQMSA-N. The full InChI is InChI=1S/C21H26N2O/c1-14-7-9-18(10-8-14)23-20-11-17-5-4-6-19(15(2)24)21(17,3)12-16(20)13-22-23/h7-11,13,15,19,24H,4-6,12H2,1-3H3/t15-,19+,21-/m0/s1.
What are the key properties of (1S)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]ethanol?
(1S)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]ethanol has a molecular weight of 322.45 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]ethanol is sourced from PubChem (CID 164626842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).