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

C24H29FN2O3 — CID 169494482

IUPAC1-[4-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)butyl]-4-(2-fluoroethoxy)indole
SMILESCOc1cc2c(cc1OC)CN(CCCCn1ccc3c(OCCF)cccc31)C2
InChIInChI=1S/C24H29FN2O3/c1-28-23-14-18-16-26(17-19(18)15-24(23)29-2)10-3-4-11-27-12-8-20-21(27)6-5-7-22(20)30-13-9-25/h5-8,12,14-15H,3-4,9-11,13,16-17H2,1-2H3
InChIKeyFQRMRJCGVYXTBW-UHFFFAOYSA-N
MW412.51 g/mol
LogP4.80
Rot. Bonds10

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

1-[4-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)butyl]-4-(2-fluoroethoxy)indole (PubChem CID 169494482) has the molecular formula C24H29FN2O3 and a molecular weight of 412.51 g/mol. Its IUPAC name is 1-[4-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)butyl]-4-(2-fluoroethoxy)indole.

Molecular Properties

Compound Name1-[4-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)butyl]-4-(2-fluoroethoxy)indole
PubChem CID169494482
Molecular FormulaC24H29FN2O3
Molecular Weight412.51 g/mol
Exact Mass412.22
IUPAC Name1-[4-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)butyl]-4-(2-fluoroethoxy)indole
SMILESCOc1cc2c(cc1OC)CN(CCCCn1ccc3c(OCCF)cccc31)C2
InChIInChI=1S/C24H29FN2O3/c1-28-23-14-18-16-26(17-19(18)15-24(23)29-2)10-3-4-11-27-12-8-20-21(27)6-5-7-22(20)30-13-9-25/h5-8,12,14-15H,3-4,9-11,13,16-17H2,1-2H3
InChIKeyFQRMRJCGVYXTBW-UHFFFAOYSA-N
XLogP4.80
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[4-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)butyl]-4-(2-fluoroethoxy)indole?
The IUPAC name of 1-[4-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)butyl]-4-(2-fluoroethoxy)indole (CID 169494482) is 1-[4-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)butyl]-4-(2-fluoroethoxy)indole.
What is the SMILES notation for 1-[4-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)butyl]-4-(2-fluoroethoxy)indole?
The canonical SMILES for 1-[4-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)butyl]-4-(2-fluoroethoxy)indole is COc1cc2c(cc1OC)CN(CCCCn1ccc3c(OCCF)cccc31)C2.
What is the InChIKey of 1-[4-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)butyl]-4-(2-fluoroethoxy)indole?
The InChIKey is FQRMRJCGVYXTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O3/c1-28-23-14-18-16-26(17-19(18)15-24(23)29-2)10-3-4-11-27-12-8-20-21(27)6-5-7-22(20)30-13-9-25/h5-8,12,14-15H,3-4,9-11,13,16-17H2,1-2H3.
What are the key properties of 1-[4-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)butyl]-4-(2-fluoroethoxy)indole?
1-[4-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)butyl]-4-(2-fluoroethoxy)indole has a molecular weight of 412.51 g/mol, XLogP of 4.80, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)butyl]-4-(2-fluoroethoxy)indole is sourced from PubChem (CID 169494482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).