(2R)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol

C23H21ClF3N3O — CID 35583956

IUPAC(2R)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
SMILESO[C@@H](Cn1c(C(F)(F)F)nc2ccccc21)Cn1c2c(c3cccc(Cl)c31)CCCC2
InChIInChI=1S/C23H21ClF3N3O/c24-17-8-5-7-16-15-6-1-3-10-19(15)29(21(16)17)12-14(31)13-30-20-11-4-2-9-18(20)28-22(30)23(25,26)27/h2,4-5,7-9,11,14,31H,1,3,6,10,12-13H2/t14-/m1/s1
InChIKeyNPYBJKAIWJSSGQ-CQSZACIVSA-N
MW447.89 g/mol
LogP5.60
Rot. Bonds4

About (2R)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol

(2R)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol (PubChem CID 35583956) has the molecular formula C23H21ClF3N3O and a molecular weight of 447.89 g/mol. Its IUPAC name is (2R)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
PubChem CID35583956
Molecular FormulaC23H21ClF3N3O
Molecular Weight447.89 g/mol
Exact Mass447.13
IUPAC Name(2R)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
SMILESO[C@@H](Cn1c(C(F)(F)F)nc2ccccc21)Cn1c2c(c3cccc(Cl)c31)CCCC2
InChIInChI=1S/C23H21ClF3N3O/c24-17-8-5-7-16-15-6-1-3-10-19(15)29(21(16)17)12-14(31)13-30-20-11-4-2-9-18(20)28-22(30)23(25,26)27/h2,4-5,7-9,11,14,31H,1,3,6,10,12-13H2/t14-/m1/s1
InChIKeyNPYBJKAIWJSSGQ-CQSZACIVSA-N
XLogP5.60
TPSA42.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.89
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-Carbazol-9-yl-3-(2-methyl-benzoimidazol-1-yl)-propan-2-ol
CID 2855383
1-Carbazol-9-yl-3-(2-methyl-imidazol-1-yl)-propan-2-ol
CID 2855699
1-(3,6-Dichloro-carbazol-9-yl)-3-(4,5-diphenyl-imidazol-1-yl)-propan-2-ol
CID 3111137
1-[(1Z)-1-hydroxyimino-6-methyl-3,4-dihydro-2H-carbazol-9-yl]-3-(2-methylbenzimidazol-1-yl)propan-2-ol
CID 6510975
1-{1-[(3-Chlorophenyl)methyl]-1H-1,3-benzodiazol-2-YL}propan-1-OL
CID 16014005
1-[2-(2-Chlorophenyl)benzimidazol-1-yl]-3-(diethylamino)propan-2-ol
CID 2859286
1-[2-(3-Chloro-phenyl)-5,6-dimethyl-benzoimidazol-1-yl]-3-diethylamino-propan-2-ol
CID 3575373
1-[2-(3-chlorophenyl)-1H-benzimidazol-1-yl]-3-(morpholin-4-yl)propan-2-ol
CID 666898
1-(2-Methylbenzimidazol-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol
CID 4525014
18-Chloro-3,10,20-triazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2,4,6,8,13,15,17,19-nonaene
CID 145977826
1-(3,6-dichloro-9H-carbazol-9-yl)-3-(2-methyl-1H-benzimidazol-1-yl)propan-2-ol
CID 4687209
1-(3,6-dichloro-9H-carbazol-9-yl)-3-(2-methyl-1H-imidazol-1-yl)propan-2-ol
CID 2854641

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol (CID 35583956) is (2R)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol is O[C@@H](Cn1c(C(F)(F)F)nc2ccccc21)Cn1c2c(c3cccc(Cl)c31)CCCC2.
What is the InChIKey of (2R)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol?
The InChIKey is NPYBJKAIWJSSGQ-CQSZACIVSA-N. The full InChI is InChI=1S/C23H21ClF3N3O/c24-17-8-5-7-16-15-6-1-3-10-19(15)29(21(16)17)12-14(31)13-30-20-11-4-2-9-18(20)28-22(30)23(25,26)27/h2,4-5,7-9,11,14,31H,1,3,6,10,12-13H2/t14-/m1/s1.
What are the key properties of (2R)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol?
(2R)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol has a molecular weight of 447.89 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol is sourced from PubChem (CID 35583956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).