3-[4-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)butyl]-1-(4-fluorophenyl)indole

C28H29FN2O2 — CID 127038823

IUPAC3-[4-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)butyl]-1-(4-fluorophenyl)indole
SMILESCOc1cc2c(cc1OC)CN(CCCCc1cn(-c3ccc(F)cc3)c3ccccc13)C2
InChIInChI=1S/C28H29FN2O2/c1-32-27-15-21-17-30(18-22(21)16-28(27)33-2)14-6-5-7-20-19-31(24-12-10-23(29)11-13-24)26-9-4-3-8-25(20)26/h3-4,8-13,15-16,19H,5-7,14,17-18H2,1-2H3
InChIKeyLFGGJVUOGAFMML-UHFFFAOYSA-N
MW444.55 g/mol
LogP6.13
Rot. Bonds8

About 3-[4-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)butyl]-1-(4-fluorophenyl)indole

3-[4-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)butyl]-1-(4-fluorophenyl)indole (PubChem CID 127038823) has the molecular formula C28H29FN2O2 and a molecular weight of 444.55 g/mol. Its IUPAC name is 3-[4-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)butyl]-1-(4-fluorophenyl)indole.

Molecular Properties

Compound Name3-[4-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)butyl]-1-(4-fluorophenyl)indole
PubChem CID127038823
Molecular FormulaC28H29FN2O2
Molecular Weight444.55 g/mol
Exact Mass444.22
IUPAC Name3-[4-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)butyl]-1-(4-fluorophenyl)indole
SMILESCOc1cc2c(cc1OC)CN(CCCCc1cn(-c3ccc(F)cc3)c3ccccc13)C2
InChIInChI=1S/C28H29FN2O2/c1-32-27-15-21-17-30(18-22(21)16-28(27)33-2)14-6-5-7-20-19-31(24-12-10-23(29)11-13-24)26-9-4-3-8-25(20)26/h3-4,8-13,15-16,19H,5-7,14,17-18H2,1-2H3
InChIKeyLFGGJVUOGAFMML-UHFFFAOYSA-N
XLogP6.13
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.55
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)butyl]-1-(4-fluorophenyl)indole?
The IUPAC name of 3-[4-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)butyl]-1-(4-fluorophenyl)indole (CID 127038823) is 3-[4-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)butyl]-1-(4-fluorophenyl)indole.
What is the SMILES notation for 3-[4-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)butyl]-1-(4-fluorophenyl)indole?
The canonical SMILES for 3-[4-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)butyl]-1-(4-fluorophenyl)indole is COc1cc2c(cc1OC)CN(CCCCc1cn(-c3ccc(F)cc3)c3ccccc13)C2.
What is the InChIKey of 3-[4-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)butyl]-1-(4-fluorophenyl)indole?
The InChIKey is LFGGJVUOGAFMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O2/c1-32-27-15-21-17-30(18-22(21)16-28(27)33-2)14-6-5-7-20-19-31(24-12-10-23(29)11-13-24)26-9-4-3-8-25(20)26/h3-4,8-13,15-16,19H,5-7,14,17-18H2,1-2H3.
What are the key properties of 3-[4-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)butyl]-1-(4-fluorophenyl)indole?
3-[4-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)butyl]-1-(4-fluorophenyl)indole has a molecular weight of 444.55 g/mol, XLogP of 6.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)butyl]-1-(4-fluorophenyl)indole is sourced from PubChem (CID 127038823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).