2-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl-(2-hydroxyethyl)amino]ethanol

C26H38FN3O2 — CID 91037085

IUPAC2-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl-(2-hydroxyethyl)amino]ethanol
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(CCC)N(CCO)CCO
InChIInChI=1S/C26H38FN3O2/c1-3-4-24(30(11-13-31)12-14-32)15-20-5-6-21-16-25(19(18-28)17-26(20,21)2)29-23-9-7-22(27)8-10-23/h7-10,16,18-20,24,28,31-32H,3-6,11-15,17H2,1-2H3/b28-18+,29-25+
InChIKeyGEUFLMSSRNLWKU-BBCXFFAXSA-N
MW443.61 g/mol
LogP4.76
Rot. Bonds11

About 2-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl-(2-hydroxyethyl)amino]ethanol

2-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl-(2-hydroxyethyl)amino]ethanol (PubChem CID 91037085) has the molecular formula C26H38FN3O2 and a molecular weight of 443.61 g/mol. Its IUPAC name is 2-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl-(2-hydroxyethyl)amino]ethanol
PubChem CID91037085
Molecular FormulaC26H38FN3O2
Molecular Weight443.61 g/mol
Exact Mass443.29
IUPAC Name2-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl-(2-hydroxyethyl)amino]ethanol
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(CCC)N(CCO)CCO
InChIInChI=1S/C26H38FN3O2/c1-3-4-24(30(11-13-31)12-14-32)15-20-5-6-21-16-25(19(18-28)17-26(20,21)2)29-23-9-7-22(27)8-10-23/h7-10,16,18-20,24,28,31-32H,3-6,11-15,17H2,1-2H3/b28-18+,29-25+
InChIKeyGEUFLMSSRNLWKU-BBCXFFAXSA-N
XLogP4.76
TPSA79.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl-(2-hydroxyethyl)amino]ethanol 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 2-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl-(2-hydroxyethyl)amino]ethanol (CID 91037085) is 2-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl-(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 2-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl-(2-hydroxyethyl)amino]ethanol is [H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(CCC)N(CCO)CCO.
What is the InChIKey of 2-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl-(2-hydroxyethyl)amino]ethanol?
The InChIKey is GEUFLMSSRNLWKU-BBCXFFAXSA-N. The full InChI is InChI=1S/C26H38FN3O2/c1-3-4-24(30(11-13-31)12-14-32)15-20-5-6-21-16-25(19(18-28)17-26(20,21)2)29-23-9-7-22(27)8-10-23/h7-10,16,18-20,24,28,31-32H,3-6,11-15,17H2,1-2H3/b28-18+,29-25+.
What are the key properties of 2-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl-(2-hydroxyethyl)amino]ethanol?
2-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl-(2-hydroxyethyl)amino]ethanol has a molecular weight of 443.61 g/mol, XLogP of 4.76, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 91037085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).