3-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-(2-methyl-1,2,4-triazol-3-yl)indole

C32H30FN5O — CID 10196162

IUPAC3-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-(2-methyl-1,2,4-triazol-3-yl)indole
SMILESCn1ncnc1-c1ccc2c(c1)c(C1CCN(CCc3coc4ccccc34)CC1)cn2-c1ccc(F)cc1
InChIInChI=1S/C32H30FN5O/c1-36-32(34-21-35-36)23-6-11-30-28(18-23)29(19-38(30)26-9-7-25(33)8-10-26)22-12-15-37(16-13-22)17-14-24-20-39-31-5-3-2-4-27(24)31/h2-11,18-22H,12-17H2,1H3
InChIKeyLJQGDUJOKTZLKB-UHFFFAOYSA-N
MW519.62 g/mol
LogP6.73
Rot. Bonds6

About 3-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-(2-methyl-1,2,4-triazol-3-yl)indole

3-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-(2-methyl-1,2,4-triazol-3-yl)indole (PubChem CID 10196162) has the molecular formula C32H30FN5O and a molecular weight of 519.62 g/mol. Its IUPAC name is 3-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-(2-methyl-1,2,4-triazol-3-yl)indole.

Molecular Properties

Compound Name3-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-(2-methyl-1,2,4-triazol-3-yl)indole
PubChem CID10196162
Molecular FormulaC32H30FN5O
Molecular Weight519.62 g/mol
Exact Mass519.24
IUPAC Name3-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-(2-methyl-1,2,4-triazol-3-yl)indole
SMILESCn1ncnc1-c1ccc2c(c1)c(C1CCN(CCc3coc4ccccc34)CC1)cn2-c1ccc(F)cc1
InChIInChI=1S/C32H30FN5O/c1-36-32(34-21-35-36)23-6-11-30-28(18-23)29(19-38(30)26-9-7-25(33)8-10-26)22-12-15-37(16-13-22)17-14-24-20-39-31-5-3-2-4-27(24)31/h2-11,18-22H,12-17H2,1H3
InChIKeyLJQGDUJOKTZLKB-UHFFFAOYSA-N
XLogP6.73
TPSA52.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.62
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-(2-methyl-1,2,4-triazol-3-yl)indole?
The IUPAC name of 3-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-(2-methyl-1,2,4-triazol-3-yl)indole (CID 10196162) is 3-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-(2-methyl-1,2,4-triazol-3-yl)indole.
What is the SMILES notation for 3-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-(2-methyl-1,2,4-triazol-3-yl)indole?
The canonical SMILES for 3-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-(2-methyl-1,2,4-triazol-3-yl)indole is Cn1ncnc1-c1ccc2c(c1)c(C1CCN(CCc3coc4ccccc34)CC1)cn2-c1ccc(F)cc1.
What is the InChIKey of 3-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-(2-methyl-1,2,4-triazol-3-yl)indole?
The InChIKey is LJQGDUJOKTZLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN5O/c1-36-32(34-21-35-36)23-6-11-30-28(18-23)29(19-38(30)26-9-7-25(33)8-10-26)22-12-15-37(16-13-22)17-14-24-20-39-31-5-3-2-4-27(24)31/h2-11,18-22H,12-17H2,1H3.
What are the key properties of 3-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-(2-methyl-1,2,4-triazol-3-yl)indole?
3-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-(2-methyl-1,2,4-triazol-3-yl)indole has a molecular weight of 519.62 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-(2-methyl-1,2,4-triazol-3-yl)indole is sourced from PubChem (CID 10196162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).