3-(4-chlorobutyl)-5-fluoro-1H-indole;3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole

C36H41ClF2N4O2 — CID 67856502

IUPAC3-(4-chlorobutyl)-5-fluoro-1H-indole;3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole
SMILESFc1ccc2[nH]cc(CCCCCl)c2c1.Fc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIInChI=1S/C24H28FN3O2.C12H13ClFN/c25-19-4-6-22-21(15-19)18(17-26-22)3-1-2-8-27-9-11-28(12-10-27)20-5-7-23-24(16-20)30-14-13-29-23;13-6-2-1-3-9-8-15-12-5-4-10(14)7-11(9)12/h4-7,15-17,26H,1-3,8-14H2;4-5,7-8,15H,1-3,6H2
InChIKeyIRUNCDLFTBCEIS-UHFFFAOYSA-N
MW635.20 g/mol
LogP8.09
Rot. Bonds10

About 3-(4-chlorobutyl)-5-fluoro-1H-indole;3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole

3-(4-chlorobutyl)-5-fluoro-1H-indole;3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole (PubChem CID 67856502) has the molecular formula C36H41ClF2N4O2 and a molecular weight of 635.20 g/mol. Its IUPAC name is 3-(4-chlorobutyl)-5-fluoro-1H-indole;3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole.

Molecular Properties

Compound Name3-(4-chlorobutyl)-5-fluoro-1H-indole;3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole
PubChem CID67856502
Molecular FormulaC36H41ClF2N4O2
Molecular Weight635.20 g/mol
Exact Mass634.29
IUPAC Name3-(4-chlorobutyl)-5-fluoro-1H-indole;3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole
SMILESFc1ccc2[nH]cc(CCCCCl)c2c1.Fc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIInChI=1S/C24H28FN3O2.C12H13ClFN/c25-19-4-6-22-21(15-19)18(17-26-22)3-1-2-8-27-9-11-28(12-10-27)20-5-7-23-24(16-20)30-14-13-29-23;13-6-2-1-3-9-8-15-12-5-4-10(14)7-11(9)12/h4-7,15-17,26H,1-3,8-14H2;4-5,7-8,15H,1-3,6H2
InChIKeyIRUNCDLFTBCEIS-UHFFFAOYSA-N
XLogP8.09
TPSA56.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.20
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobutyl)-5-fluoro-1H-indole;3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole?
The IUPAC name of 3-(4-chlorobutyl)-5-fluoro-1H-indole;3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole (CID 67856502) is 3-(4-chlorobutyl)-5-fluoro-1H-indole;3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole.
What is the SMILES notation for 3-(4-chlorobutyl)-5-fluoro-1H-indole;3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole?
The canonical SMILES for 3-(4-chlorobutyl)-5-fluoro-1H-indole;3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole is Fc1ccc2[nH]cc(CCCCCl)c2c1.Fc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1.
What is the InChIKey of 3-(4-chlorobutyl)-5-fluoro-1H-indole;3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole?
The InChIKey is IRUNCDLFTBCEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O2.C12H13ClFN/c25-19-4-6-22-21(15-19)18(17-26-22)3-1-2-8-27-9-11-28(12-10-27)20-5-7-23-24(16-20)30-14-13-29-23;13-6-2-1-3-9-8-15-12-5-4-10(14)7-11(9)12/h4-7,15-17,26H,1-3,8-14H2;4-5,7-8,15H,1-3,6H2.
What are the key properties of 3-(4-chlorobutyl)-5-fluoro-1H-indole;3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole?
3-(4-chlorobutyl)-5-fluoro-1H-indole;3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole has a molecular weight of 635.20 g/mol, XLogP of 8.09, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobutyl)-5-fluoro-1H-indole;3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole is sourced from PubChem (CID 67856502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).