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

C33H31FN4O — CID 10196150

IUPAC3-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-(1-methylpyrazol-4-yl)indole
SMILESCn1cc(-c2ccc3c(c2)c(C2CCN(CCc4coc5ccccc45)CC2)cn3-c2ccc(F)cc2)cn1
InChIInChI=1S/C33H31FN4O/c1-36-20-26(19-35-36)24-6-11-32-30(18-24)31(21-38(32)28-9-7-27(34)8-10-28)23-12-15-37(16-13-23)17-14-25-22-39-33-5-3-2-4-29(25)33/h2-11,18-23H,12-17H2,1H3
InChIKeyFGWHTZZDYDORRD-UHFFFAOYSA-N
MW518.64 g/mol
LogP7.34
Rot. Bonds6

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

3-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-(1-methylpyrazol-4-yl)indole (PubChem CID 10196150) has the molecular formula C33H31FN4O and a molecular weight of 518.64 g/mol. Its IUPAC name is 3-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-(1-methylpyrazol-4-yl)indole.

Molecular Properties

Compound Name3-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-(1-methylpyrazol-4-yl)indole
PubChem CID10196150
Molecular FormulaC33H31FN4O
Molecular Weight518.64 g/mol
Exact Mass518.25
IUPAC Name3-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-(1-methylpyrazol-4-yl)indole
SMILESCn1cc(-c2ccc3c(c2)c(C2CCN(CCc4coc5ccccc45)CC2)cn3-c2ccc(F)cc2)cn1
InChIInChI=1S/C33H31FN4O/c1-36-20-26(19-35-36)24-6-11-32-30(18-24)31(21-38(32)28-9-7-27(34)8-10-28)23-12-15-37(16-13-23)17-14-25-22-39-33-5-3-2-4-29(25)33/h2-11,18-23H,12-17H2,1H3
InChIKeyFGWHTZZDYDORRD-UHFFFAOYSA-N
XLogP7.34
TPSA39.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.64
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2s)-1-{[6-Furan-3-Yl-5-(3-Methyl-2h-Indazol-5-Yl)pyridin-3-Yl]oxy}-3-(1h-Indol-3-Yl)propan-2-Amine
CID 46225540
(2S)-1-(1H-indol-3-yl)-3-(5-(3-methyl-1H-indazol-5-yl)-6-(2-methylfuran-3-yl)pyridin-3-yloxy)propan-2-amine
CID 46190874
(S)-1-(5-fluoro-1H-indol-3-yl)-3-(6-(furan-3-yl)-5-(3-methyl-1H-indazol-5-yl)pyridin-3-yloxy)propan-2-amine
CID 46190875
(S)-1-(6-fluoro-1H-indol-3-yl)-3-(6-(furan-3-yl)-5-(3-methyl-1H-indazol-5-yl)pyridin-3-yloxy)propan-2-amine
CID 46226075
(S)-1-(7-fluoro-1H-indol-3-yl)-3-(6-(furan-3-yl)-5-(3-methyl-1H-indazol-5-yl)pyridin-3-yloxy)propan-2-amine
CID 46226076
8-(1-benzofuran-5-yl)-1-[(1S)-1-(4-fluorophenyl)ethyl]triazolo[4,5-c]quinoline
CID 137654245
1,2,3,4-Tetramethyl-8-(5-methyl-2-furyl)-2H-dipyrrolo[1,2-B:3,4-D]pyridazine
CID 2979291
US9796741, cmp No. 162
CID 118323533
US9796741, cmp No. 60
CID 118334307
Ethyl 2-[4-(1-benzofuran-5-yl)-1-methylpyrazol-3-yl]pyridine-4-carboxylate
CID 164620634
3-[2-furyl(1-methyl-1H-indol-3-yl)methyl]-1-methyl-1H-indole
CID 2944205
2-Cyclohexyl-1,3,4-trimethyl-8-(5-methyl-2-furyl)-2H-dipyrrolo[1,2-B:3,4-D]pyridazine
CID 5131399

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-(1-methylpyrazol-4-yl)indole?
The IUPAC name of 3-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-(1-methylpyrazol-4-yl)indole (CID 10196150) is 3-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-(1-methylpyrazol-4-yl)indole.
What is the SMILES notation for 3-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-(1-methylpyrazol-4-yl)indole?
The canonical SMILES for 3-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-(1-methylpyrazol-4-yl)indole is Cn1cc(-c2ccc3c(c2)c(C2CCN(CCc4coc5ccccc45)CC2)cn3-c2ccc(F)cc2)cn1.
What is the InChIKey of 3-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-(1-methylpyrazol-4-yl)indole?
The InChIKey is FGWHTZZDYDORRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN4O/c1-36-20-26(19-35-36)24-6-11-32-30(18-24)31(21-38(32)28-9-7-27(34)8-10-28)23-12-15-37(16-13-23)17-14-25-22-39-33-5-3-2-4-29(25)33/h2-11,18-23H,12-17H2,1H3.
What are the key properties of 3-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-(1-methylpyrazol-4-yl)indole?
3-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-(1-methylpyrazol-4-yl)indole has a molecular weight of 518.64 g/mol, XLogP of 7.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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-(1-methylpyrazol-4-yl)indole is sourced from PubChem (CID 10196150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).