methyl 4-[4-[2-(5-fluoro-1-benzofuran-3-yl)ethyl]piperazin-1-yl]-1H-indole-6-carboxylate

C24H24FN3O3 — CID 22462278

IUPACmethyl 4-[4-[2-(5-fluoro-1-benzofuran-3-yl)ethyl]piperazin-1-yl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1cc(N2CCN(CCc3coc4ccc(F)cc34)CC2)c2cc[nH]c2c1
InChIInChI=1S/C24H24FN3O3/c1-30-24(29)17-12-21-19(4-6-26-21)22(13-17)28-10-8-27(9-11-28)7-5-16-15-31-23-3-2-18(25)14-20(16)23/h2-4,6,12-15,26H,5,7-11H2,1H3
InChIKeySYJFLCMSBJPPSG-UHFFFAOYSA-N
MW421.47 g/mol
LogP4.20
Rot. Bonds5

About methyl 4-[4-[2-(5-fluoro-1-benzofuran-3-yl)ethyl]piperazin-1-yl]-1H-indole-6-carboxylate

methyl 4-[4-[2-(5-fluoro-1-benzofuran-3-yl)ethyl]piperazin-1-yl]-1H-indole-6-carboxylate (PubChem CID 22462278) has the molecular formula C24H24FN3O3 and a molecular weight of 421.47 g/mol. Its IUPAC name is methyl 4-[4-[2-(5-fluoro-1-benzofuran-3-yl)ethyl]piperazin-1-yl]-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[2-(5-fluoro-1-benzofuran-3-yl)ethyl]piperazin-1-yl]-1H-indole-6-carboxylate
PubChem CID22462278
Molecular FormulaC24H24FN3O3
Molecular Weight421.47 g/mol
Exact Mass421.18
IUPAC Namemethyl 4-[4-[2-(5-fluoro-1-benzofuran-3-yl)ethyl]piperazin-1-yl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1cc(N2CCN(CCc3coc4ccc(F)cc34)CC2)c2cc[nH]c2c1
InChIInChI=1S/C24H24FN3O3/c1-30-24(29)17-12-21-19(4-6-26-21)22(13-17)28-10-8-27(9-11-28)7-5-16-15-31-23-3-2-18(25)14-20(16)23/h2-4,6,12-15,26H,5,7-11H2,1H3
InChIKeySYJFLCMSBJPPSG-UHFFFAOYSA-N
XLogP4.20
TPSA61.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-(5-fluoro-1-benzofuran-3-yl)ethyl]piperazin-1-yl]-1H-indole-6-carboxylate?
The IUPAC name of methyl 4-[4-[2-(5-fluoro-1-benzofuran-3-yl)ethyl]piperazin-1-yl]-1H-indole-6-carboxylate (CID 22462278) is methyl 4-[4-[2-(5-fluoro-1-benzofuran-3-yl)ethyl]piperazin-1-yl]-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 4-[4-[2-(5-fluoro-1-benzofuran-3-yl)ethyl]piperazin-1-yl]-1H-indole-6-carboxylate?
The canonical SMILES for methyl 4-[4-[2-(5-fluoro-1-benzofuran-3-yl)ethyl]piperazin-1-yl]-1H-indole-6-carboxylate is COC(=O)c1cc(N2CCN(CCc3coc4ccc(F)cc34)CC2)c2cc[nH]c2c1.
What is the InChIKey of methyl 4-[4-[2-(5-fluoro-1-benzofuran-3-yl)ethyl]piperazin-1-yl]-1H-indole-6-carboxylate?
The InChIKey is SYJFLCMSBJPPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O3/c1-30-24(29)17-12-21-19(4-6-26-21)22(13-17)28-10-8-27(9-11-28)7-5-16-15-31-23-3-2-18(25)14-20(16)23/h2-4,6,12-15,26H,5,7-11H2,1H3.
What are the key properties of methyl 4-[4-[2-(5-fluoro-1-benzofuran-3-yl)ethyl]piperazin-1-yl]-1H-indole-6-carboxylate?
methyl 4-[4-[2-(5-fluoro-1-benzofuran-3-yl)ethyl]piperazin-1-yl]-1H-indole-6-carboxylate has a molecular weight of 421.47 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-(5-fluoro-1-benzofuran-3-yl)ethyl]piperazin-1-yl]-1H-indole-6-carboxylate is sourced from PubChem (CID 22462278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).