[1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1H-indol-4-yl)methanol

C27H26FN3O — CID 22605969

IUPAC[1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1H-indol-4-yl)methanol
SMILESCC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCCC2C(O)c1cccc2[nH]ccc12
InChIInChI=1S/C27H26FN3O/c1-27-15-17-16-30-31(20-10-8-19(28)9-11-20)25(17)14-18(27)4-2-6-23(27)26(32)22-5-3-7-24-21(22)12-13-29-24/h3,5,7-14,16,23,26,29,32H,2,4,6,15H2,1H3
InChIKeyWSICXEWLBWZUIR-UHFFFAOYSA-N
MW427.52 g/mol
LogP5.97
Rot. Bonds3

About [1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1H-indol-4-yl)methanol

[1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1H-indol-4-yl)methanol (PubChem CID 22605969) has the molecular formula C27H26FN3O and a molecular weight of 427.52 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1H-indol-4-yl)methanol.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1H-indol-4-yl)methanol
PubChem CID22605969
Molecular FormulaC27H26FN3O
Molecular Weight427.52 g/mol
Exact Mass427.21
IUPAC Name[1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1H-indol-4-yl)methanol
SMILESCC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCCC2C(O)c1cccc2[nH]ccc12
InChIInChI=1S/C27H26FN3O/c1-27-15-17-16-30-31(20-10-8-19(28)9-11-20)25(17)14-18(27)4-2-6-23(27)26(32)22-5-3-7-24-21(22)12-13-29-24/h3,5,7-14,16,23,26,29,32H,2,4,6,15H2,1H3
InChIKeyWSICXEWLBWZUIR-UHFFFAOYSA-N
XLogP5.97
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.52
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1H-indol-4-yl)methanol?
The IUPAC name of [1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1H-indol-4-yl)methanol (CID 22605969) is [1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1H-indol-4-yl)methanol.
What is the SMILES notation for [1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1H-indol-4-yl)methanol?
The canonical SMILES for [1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1H-indol-4-yl)methanol is CC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCCC2C(O)c1cccc2[nH]ccc12.
What is the InChIKey of [1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1H-indol-4-yl)methanol?
The InChIKey is WSICXEWLBWZUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O/c1-27-15-17-16-30-31(20-10-8-19(28)9-11-20)25(17)14-18(27)4-2-6-23(27)26(32)22-5-3-7-24-21(22)12-13-29-24/h3,5,7-14,16,23,26,29,32H,2,4,6,15H2,1H3.
What are the key properties of [1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1H-indol-4-yl)methanol?
[1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1H-indol-4-yl)methanol has a molecular weight of 427.52 g/mol, XLogP of 5.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(1H-indol-4-yl)methanol is sourced from PubChem (CID 22605969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).