(7R,8S)-8-(2-iodopropyl)-6-(trifluoromethyl)-3,7,8,9,9a,10-hexahydroindeno[2,1-e]indazol-7-ol

C18H18F3IN2O — CID 89339998

IUPAC(7R,8S)-8-(2-iodopropyl)-6-(trifluoromethyl)-3,7,8,9,9a,10-hexahydroindeno[2,1-e]indazol-7-ol
SMILESCC(I)C[C@@H]1CC2Cc3c(ccc4[nH]ncc34)C2=C(C(F)(F)F)[C@@H]1O
InChIInChI=1S/C18H18F3IN2O/c1-8(22)4-10-5-9-6-12-11(2-3-14-13(12)7-23-24-14)15(9)16(17(10)25)18(19,20)21/h2-3,7-10,17,25H,4-6H2,1H3,(H,23,24)/t8?,9?,10-,17-/m1/s1
InChIKeyPWGDAHJECGYYSK-XVYNBGFYSA-N
MW462.25 g/mol
LogP4.65
Rot. Bonds2

About (7R,8S)-8-(2-iodopropyl)-6-(trifluoromethyl)-3,7,8,9,9a,10-hexahydroindeno[2,1-e]indazol-7-ol

(7R,8S)-8-(2-iodopropyl)-6-(trifluoromethyl)-3,7,8,9,9a,10-hexahydroindeno[2,1-e]indazol-7-ol (PubChem CID 89339998) has the molecular formula C18H18F3IN2O and a molecular weight of 462.25 g/mol. Its IUPAC name is (7R,8S)-8-(2-iodopropyl)-6-(trifluoromethyl)-3,7,8,9,9a,10-hexahydroindeno[2,1-e]indazol-7-ol.

Molecular Properties

Compound Name(7R,8S)-8-(2-iodopropyl)-6-(trifluoromethyl)-3,7,8,9,9a,10-hexahydroindeno[2,1-e]indazol-7-ol
PubChem CID89339998
Molecular FormulaC18H18F3IN2O
Molecular Weight462.25 g/mol
Exact Mass462.04
IUPAC Name(7R,8S)-8-(2-iodopropyl)-6-(trifluoromethyl)-3,7,8,9,9a,10-hexahydroindeno[2,1-e]indazol-7-ol
SMILESCC(I)C[C@@H]1CC2Cc3c(ccc4[nH]ncc34)C2=C(C(F)(F)F)[C@@H]1O
InChIInChI=1S/C18H18F3IN2O/c1-8(22)4-10-5-9-6-12-11(2-3-14-13(12)7-23-24-14)15(9)16(17(10)25)18(19,20)21/h2-3,7-10,17,25H,4-6H2,1H3,(H,23,24)/t8?,9?,10-,17-/m1/s1
InChIKeyPWGDAHJECGYYSK-XVYNBGFYSA-N
XLogP4.65
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.25
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,14S,15R)-2-fluoro-13-(trifluoromethyl)-6,7-diazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4(8),5,9,12-pentaen-14-ol
CID 24992292
4-fluoro-5-(1-iodoethyl)-1H-indazole
CID 135227288
3-[6-(4-cyclopropyl-1H-indazol-5-yl)-3-pyridinyl]pentan-3-amine
CID 54669968
7-(2,2,2-trifluoroethyl)-7,8,9,10-tetrahydro-3H-cyclohepta[e]indazol-6-one
CID 166930970
2-[6-(4-cyclopropyl-1H-indazol-5-yl)-3-pyridinyl]propan-2-amine;trihydrochloride
CID 23134645
(10R)-10-fluoro-6-(trifluoromethyl)-3,7,8,9,9a,10-hexahydroindeno[2,1-e]indazole
CID 143519590
(7R)-7-amino-9-[[4-(trifluoromethyl)phenyl]methyl]-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-8-one;methanesulfonic acid
CID 87354452
N-(4,6-dimethylpyrimidin-2-yl)-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-amine
CID 155151708
9-pyridin-4-yl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinoline
CID 164609817
9-(4-methylpiperazin-1-yl)-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinoline
CID 155151602
11-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-4,5,10-triazatetracyclo[7.6.0.02,6.012,15]pentadeca-1(9),2(6),3,7,10,12(15)-hexaene
CID 150409843
1-O-[1-[6-(4-cyclopropyl-1H-indazol-5-yl)-3-pyridinyl]ethyl] 4-O-(propylamino) (E)-but-2-enedioate
CID 174685770

Frequently Asked Questions

What is the IUPAC name of (7R,8S)-8-(2-iodopropyl)-6-(trifluoromethyl)-3,7,8,9,9a,10-hexahydroindeno[2,1-e]indazol-7-ol?
The IUPAC name of (7R,8S)-8-(2-iodopropyl)-6-(trifluoromethyl)-3,7,8,9,9a,10-hexahydroindeno[2,1-e]indazol-7-ol (CID 89339998) is (7R,8S)-8-(2-iodopropyl)-6-(trifluoromethyl)-3,7,8,9,9a,10-hexahydroindeno[2,1-e]indazol-7-ol.
What is the SMILES notation for (7R,8S)-8-(2-iodopropyl)-6-(trifluoromethyl)-3,7,8,9,9a,10-hexahydroindeno[2,1-e]indazol-7-ol?
The canonical SMILES for (7R,8S)-8-(2-iodopropyl)-6-(trifluoromethyl)-3,7,8,9,9a,10-hexahydroindeno[2,1-e]indazol-7-ol is CC(I)C[C@@H]1CC2Cc3c(ccc4[nH]ncc34)C2=C(C(F)(F)F)[C@@H]1O.
What is the InChIKey of (7R,8S)-8-(2-iodopropyl)-6-(trifluoromethyl)-3,7,8,9,9a,10-hexahydroindeno[2,1-e]indazol-7-ol?
The InChIKey is PWGDAHJECGYYSK-XVYNBGFYSA-N. The full InChI is InChI=1S/C18H18F3IN2O/c1-8(22)4-10-5-9-6-12-11(2-3-14-13(12)7-23-24-14)15(9)16(17(10)25)18(19,20)21/h2-3,7-10,17,25H,4-6H2,1H3,(H,23,24)/t8?,9?,10-,17-/m1/s1.
What are the key properties of (7R,8S)-8-(2-iodopropyl)-6-(trifluoromethyl)-3,7,8,9,9a,10-hexahydroindeno[2,1-e]indazol-7-ol?
(7R,8S)-8-(2-iodopropyl)-6-(trifluoromethyl)-3,7,8,9,9a,10-hexahydroindeno[2,1-e]indazol-7-ol has a molecular weight of 462.25 g/mol, XLogP of 4.65, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S)-8-(2-iodopropyl)-6-(trifluoromethyl)-3,7,8,9,9a,10-hexahydroindeno[2,1-e]indazol-7-ol is sourced from PubChem (CID 89339998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).