4-[2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-(trifluoromethyl)benzaldehyde

C22H20ClF3N2O2 — CID 126486158

IUPAC4-[2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-(trifluoromethyl)benzaldehyde
SMILESCN1CCc2c(c3cc(Cl)ccc3n2CC(O)c2ccc(C=O)c(C(F)(F)F)c2)C1
InChIInChI=1S/C22H20ClF3N2O2/c1-27-7-6-20-17(10-27)16-9-15(23)4-5-19(16)28(20)11-21(30)13-2-3-14(12-29)18(8-13)22(24,25)26/h2-5,8-9,12,21,30H,6-7,10-11H2,1H3
InChIKeyZHPZAXQUZZSKJH-UHFFFAOYSA-N
MW436.86 g/mol
LogP4.85
Rot. Bonds4

About 4-[2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-(trifluoromethyl)benzaldehyde

4-[2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-(trifluoromethyl)benzaldehyde (PubChem CID 126486158) has the molecular formula C22H20ClF3N2O2 and a molecular weight of 436.86 g/mol. Its IUPAC name is 4-[2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name4-[2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-(trifluoromethyl)benzaldehyde
PubChem CID126486158
Molecular FormulaC22H20ClF3N2O2
Molecular Weight436.86 g/mol
Exact Mass436.12
IUPAC Name4-[2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-(trifluoromethyl)benzaldehyde
SMILESCN1CCc2c(c3cc(Cl)ccc3n2CC(O)c2ccc(C=O)c(C(F)(F)F)c2)C1
InChIInChI=1S/C22H20ClF3N2O2/c1-27-7-6-20-17(10-27)16-9-15(23)4-5-19(16)28(20)11-21(30)13-2-3-14(12-29)18(8-13)22(24,25)26/h2-5,8-9,12,21,30H,6-7,10-11H2,1H3
InChIKeyZHPZAXQUZZSKJH-UHFFFAOYSA-N
XLogP4.85
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.86
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-(trifluoromethyl)benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-(trifluoromethyl)benzaldehyde?
The IUPAC name of 4-[2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-(trifluoromethyl)benzaldehyde (CID 126486158) is 4-[2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 4-[2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 4-[2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-(trifluoromethyl)benzaldehyde is CN1CCc2c(c3cc(Cl)ccc3n2CC(O)c2ccc(C=O)c(C(F)(F)F)c2)C1.
What is the InChIKey of 4-[2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-(trifluoromethyl)benzaldehyde?
The InChIKey is ZHPZAXQUZZSKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N2O2/c1-27-7-6-20-17(10-27)16-9-15(23)4-5-19(16)28(20)11-21(30)13-2-3-14(12-29)18(8-13)22(24,25)26/h2-5,8-9,12,21,30H,6-7,10-11H2,1H3.
What are the key properties of 4-[2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-(trifluoromethyl)benzaldehyde?
4-[2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-(trifluoromethyl)benzaldehyde has a molecular weight of 436.86 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 126486158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).