4-(4-fluorophenyl)-1-[2-hydroxy-2-(5-methoxy-1,2-dimethylindol-3-yl)ethyl]azepan-4-ol

C25H31FN2O3 — CID 110223636

IUPAC4-(4-fluorophenyl)-1-[2-hydroxy-2-(5-methoxy-1,2-dimethylindol-3-yl)ethyl]azepan-4-ol
SMILESCOc1ccc2c(c1)c(C(O)CN1CCCC(O)(c3ccc(F)cc3)CC1)c(C)n2C
InChIInChI=1S/C25H31FN2O3/c1-17-24(21-15-20(31-3)9-10-22(21)27(17)2)23(29)16-28-13-4-11-25(30,12-14-28)18-5-7-19(26)8-6-18/h5-10,15,23,29-30H,4,11-14,16H2,1-3H3
InChIKeyNYJGQVOZZSASPR-UHFFFAOYSA-N
MW426.53 g/mol
LogP4.04
Rot. Bonds5

About 4-(4-fluorophenyl)-1-[2-hydroxy-2-(5-methoxy-1,2-dimethylindol-3-yl)ethyl]azepan-4-ol

4-(4-fluorophenyl)-1-[2-hydroxy-2-(5-methoxy-1,2-dimethylindol-3-yl)ethyl]azepan-4-ol (PubChem CID 110223636) has the molecular formula C25H31FN2O3 and a molecular weight of 426.53 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-[2-hydroxy-2-(5-methoxy-1,2-dimethylindol-3-yl)ethyl]azepan-4-ol.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1-[2-hydroxy-2-(5-methoxy-1,2-dimethylindol-3-yl)ethyl]azepan-4-ol
PubChem CID110223636
Molecular FormulaC25H31FN2O3
Molecular Weight426.53 g/mol
Exact Mass426.23
IUPAC Name4-(4-fluorophenyl)-1-[2-hydroxy-2-(5-methoxy-1,2-dimethylindol-3-yl)ethyl]azepan-4-ol
SMILESCOc1ccc2c(c1)c(C(O)CN1CCCC(O)(c3ccc(F)cc3)CC1)c(C)n2C
InChIInChI=1S/C25H31FN2O3/c1-17-24(21-15-20(31-3)9-10-22(21)27(17)2)23(29)16-28-13-4-11-25(30,12-14-28)18-5-7-19(26)8-6-18/h5-10,15,23,29-30H,4,11-14,16H2,1-3H3
InChIKeyNYJGQVOZZSASPR-UHFFFAOYSA-N
XLogP4.04
TPSA57.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(4-fluorophenyl)-1-[2-hydroxy-2-(5-methoxy-1,2-dimethylindol-3-yl)ethyl]azepan-4-ol 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-(4-fluorophenyl)-1-[2-hydroxy-2-(5-methoxy-1,2-dimethylindol-3-yl)ethyl]azepan-4-ol?
The IUPAC name of 4-(4-fluorophenyl)-1-[2-hydroxy-2-(5-methoxy-1,2-dimethylindol-3-yl)ethyl]azepan-4-ol (CID 110223636) is 4-(4-fluorophenyl)-1-[2-hydroxy-2-(5-methoxy-1,2-dimethylindol-3-yl)ethyl]azepan-4-ol.
What is the SMILES notation for 4-(4-fluorophenyl)-1-[2-hydroxy-2-(5-methoxy-1,2-dimethylindol-3-yl)ethyl]azepan-4-ol?
The canonical SMILES for 4-(4-fluorophenyl)-1-[2-hydroxy-2-(5-methoxy-1,2-dimethylindol-3-yl)ethyl]azepan-4-ol is COc1ccc2c(c1)c(C(O)CN1CCCC(O)(c3ccc(F)cc3)CC1)c(C)n2C.
What is the InChIKey of 4-(4-fluorophenyl)-1-[2-hydroxy-2-(5-methoxy-1,2-dimethylindol-3-yl)ethyl]azepan-4-ol?
The InChIKey is NYJGQVOZZSASPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O3/c1-17-24(21-15-20(31-3)9-10-22(21)27(17)2)23(29)16-28-13-4-11-25(30,12-14-28)18-5-7-19(26)8-6-18/h5-10,15,23,29-30H,4,11-14,16H2,1-3H3.
What are the key properties of 4-(4-fluorophenyl)-1-[2-hydroxy-2-(5-methoxy-1,2-dimethylindol-3-yl)ethyl]azepan-4-ol?
4-(4-fluorophenyl)-1-[2-hydroxy-2-(5-methoxy-1,2-dimethylindol-3-yl)ethyl]azepan-4-ol has a molecular weight of 426.53 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-1-[2-hydroxy-2-(5-methoxy-1,2-dimethylindol-3-yl)ethyl]azepan-4-ol is sourced from PubChem (CID 110223636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).