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

C29H36FN3O2 — CID 90735649

IUPAC2-[[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-(2-hydroxyethyl)amino]ethanol
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(c1ccccc1)N(CCO)CCO
InChIInChI=1S/C29H36FN3O2/c1-29-19-22(20-31)27(32-26-11-9-25(30)10-12-26)17-23(29)7-8-24(29)18-28(21-5-3-2-4-6-21)33(13-15-34)14-16-35/h2-6,9-12,17,20,22,24,28,31,34-35H,7-8,13-16,18-19H2,1H3/b31-20+,32-27+
InChIKeyPMPDTVRKQGZSSL-JNPLRCSWSA-N
MW477.62 g/mol
LogP5.33
Rot. Bonds10

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

2-[[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-(2-hydroxyethyl)amino]ethanol (PubChem CID 90735649) has the molecular formula C29H36FN3O2 and a molecular weight of 477.62 g/mol. Its IUPAC name is 2-[[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-(2-hydroxyethyl)amino]ethanol
PubChem CID90735649
Molecular FormulaC29H36FN3O2
Molecular Weight477.62 g/mol
Exact Mass477.28
IUPAC Name2-[[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-(2-hydroxyethyl)amino]ethanol
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(c1ccccc1)N(CCO)CCO
InChIInChI=1S/C29H36FN3O2/c1-29-19-22(20-31)27(32-26-11-9-25(30)10-12-26)17-23(29)7-8-24(29)18-28(21-5-3-2-4-6-21)33(13-15-34)14-16-35/h2-6,9-12,17,20,22,24,28,31,34-35H,7-8,13-16,18-19H2,1H3/b31-20+,32-27+
InChIKeyPMPDTVRKQGZSSL-JNPLRCSWSA-N
XLogP5.33
TPSA79.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.62
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-(2-hydroxyethyl)amino]ethanol (CID 90735649) is 2-[[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 2-[[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-(2-hydroxyethyl)amino]ethanol is [H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(c1ccccc1)N(CCO)CCO.
What is the InChIKey of 2-[[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-(2-hydroxyethyl)amino]ethanol?
The InChIKey is PMPDTVRKQGZSSL-JNPLRCSWSA-N. The full InChI is InChI=1S/C29H36FN3O2/c1-29-19-22(20-31)27(32-26-11-9-25(30)10-12-26)17-23(29)7-8-24(29)18-28(21-5-3-2-4-6-21)33(13-15-34)14-16-35/h2-6,9-12,17,20,22,24,28,31,34-35H,7-8,13-16,18-19H2,1H3/b31-20+,32-27+.
What are the key properties of 2-[[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-(2-hydroxyethyl)amino]ethanol?
2-[[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-(2-hydroxyethyl)amino]ethanol has a molecular weight of 477.62 g/mol, XLogP of 5.33, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 90735649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).