2-[1-(4-fluorophenyl)-4a-methyl-5-(2-methylpropoxymethyl)-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethanol

C30H35FN2O2 — CID 91192428

IUPAC2-[1-(4-fluorophenyl)-4a-methyl-5-(2-methylpropoxymethyl)-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethanol
SMILESCC(C)COCC1(CC(O)c2ccccc2)CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC21C
InChIInChI=1S/C30H35FN2O2/c1-21(2)19-35-20-30(17-28(34)22-7-5-4-6-8-22)14-13-24-15-27-23(16-29(24,30)3)18-32-33(27)26-11-9-25(31)10-12-26/h4-12,15,18,21,28,34H,13-14,16-17,19-20H2,1-3H3
InChIKeySAPRHTDQOTULMJ-UHFFFAOYSA-N
MW474.62 g/mol
LogP6.53
Rot. Bonds8

About 2-[1-(4-fluorophenyl)-4a-methyl-5-(2-methylpropoxymethyl)-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethanol

2-[1-(4-fluorophenyl)-4a-methyl-5-(2-methylpropoxymethyl)-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethanol (PubChem CID 91192428) has the molecular formula C30H35FN2O2 and a molecular weight of 474.62 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)-4a-methyl-5-(2-methylpropoxymethyl)-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethanol.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)-4a-methyl-5-(2-methylpropoxymethyl)-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethanol
PubChem CID91192428
Molecular FormulaC30H35FN2O2
Molecular Weight474.62 g/mol
Exact Mass474.27
IUPAC Name2-[1-(4-fluorophenyl)-4a-methyl-5-(2-methylpropoxymethyl)-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethanol
SMILESCC(C)COCC1(CC(O)c2ccccc2)CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC21C
InChIInChI=1S/C30H35FN2O2/c1-21(2)19-35-20-30(17-28(34)22-7-5-4-6-8-22)14-13-24-15-27-23(16-29(24,30)3)18-32-33(27)26-11-9-25(31)10-12-26/h4-12,15,18,21,28,34H,13-14,16-17,19-20H2,1-3H3
InChIKeySAPRHTDQOTULMJ-UHFFFAOYSA-N
XLogP6.53
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.62
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-(hydroxymethyl)-4a-methyl-1-phenyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-1-pyridin-3-ylethanol
CID 75301698
1-[(4aR,5S)-1-(4-fluorophenyl)-4a,5-dimethyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-3-methylbutan-2-ol
CID 70818654
[(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-prop-2-enyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]methanol
CID 67475182
1-(4-fluorophenyl)-2-[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]ethanol
CID 66919502
2-[(5R)-1-(4-fluorophenyl)-5-methyl-6,7-dihydro-4H-indazol-5-yl]-1-phenylethanol
CID 15605439
(4aR)-1-(4-fluorophenyl)-4a-methylspiro[6,7-dihydro-4H-cyclopenta[f]indazole-5,1'-cyclopentane]
CID 58713709
(4aS,5R)-5-ethynyl-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol
CID 10267263
(4aS,5R)-1-(4-fluorophenyl)-5-[2-(2-isocyanophenyl)ethyl]-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol
CID 59612819
(4aS,5R)-3',3'-dibenzyl-1-(4-fluorophenyl)-4a-methylspiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,5'-oxolane]-2'-ol
CID 11191851
(5R)-5-fluoro-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazole-5-carbaldehyde
CID 142819388
4-ethyl-1'-(4-fluorophenyl)-4'a,5-dimethylspiro[1,3-dithiolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
CID 142958392
(4aS,5R)-5-[2-(2-ethylphenyl)ethyl]-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol
CID 123659258

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)-4a-methyl-5-(2-methylpropoxymethyl)-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethanol?
The IUPAC name of 2-[1-(4-fluorophenyl)-4a-methyl-5-(2-methylpropoxymethyl)-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethanol (CID 91192428) is 2-[1-(4-fluorophenyl)-4a-methyl-5-(2-methylpropoxymethyl)-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethanol.
What is the SMILES notation for 2-[1-(4-fluorophenyl)-4a-methyl-5-(2-methylpropoxymethyl)-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethanol?
The canonical SMILES for 2-[1-(4-fluorophenyl)-4a-methyl-5-(2-methylpropoxymethyl)-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethanol is CC(C)COCC1(CC(O)c2ccccc2)CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC21C.
What is the InChIKey of 2-[1-(4-fluorophenyl)-4a-methyl-5-(2-methylpropoxymethyl)-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethanol?
The InChIKey is SAPRHTDQOTULMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN2O2/c1-21(2)19-35-20-30(17-28(34)22-7-5-4-6-8-22)14-13-24-15-27-23(16-29(24,30)3)18-32-33(27)26-11-9-25(31)10-12-26/h4-12,15,18,21,28,34H,13-14,16-17,19-20H2,1-3H3.
What are the key properties of 2-[1-(4-fluorophenyl)-4a-methyl-5-(2-methylpropoxymethyl)-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethanol?
2-[1-(4-fluorophenyl)-4a-methyl-5-(2-methylpropoxymethyl)-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethanol has a molecular weight of 474.62 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)-4a-methyl-5-(2-methylpropoxymethyl)-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethanol is sourced from PubChem (CID 91192428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).