tert-butyl 4-[1-(4-fluorophenyl)-5-(2-methylpyrazol-3-yl)indol-3-yl]piperidine-1-carboxylate

C28H31FN4O2 — CID 11091965

IUPACtert-butyl 4-[1-(4-fluorophenyl)-5-(2-methylpyrazol-3-yl)indol-3-yl]piperidine-1-carboxylate
SMILESCn1nccc1-c1ccc2c(c1)c(C1CCN(C(=O)OC(C)(C)C)CC1)cn2-c1ccc(F)cc1
InChIInChI=1S/C28H31FN4O2/c1-28(2,3)35-27(34)32-15-12-19(13-16-32)24-18-33(22-8-6-21(29)7-9-22)26-10-5-20(17-23(24)26)25-11-14-30-31(25)4/h5-11,14,17-19H,12-13,15-16H2,1-4H3
InChIKeyGZRLMVWVCTYTEA-UHFFFAOYSA-N
MW474.58 g/mol
LogP6.28
Rot. Bonds3

About tert-butyl 4-[1-(4-fluorophenyl)-5-(2-methylpyrazol-3-yl)indol-3-yl]piperidine-1-carboxylate

tert-butyl 4-[1-(4-fluorophenyl)-5-(2-methylpyrazol-3-yl)indol-3-yl]piperidine-1-carboxylate (PubChem CID 11091965) has the molecular formula C28H31FN4O2 and a molecular weight of 474.58 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-fluorophenyl)-5-(2-methylpyrazol-3-yl)indol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-fluorophenyl)-5-(2-methylpyrazol-3-yl)indol-3-yl]piperidine-1-carboxylate
PubChem CID11091965
Molecular FormulaC28H31FN4O2
Molecular Weight474.58 g/mol
Exact Mass474.24
IUPAC Nametert-butyl 4-[1-(4-fluorophenyl)-5-(2-methylpyrazol-3-yl)indol-3-yl]piperidine-1-carboxylate
SMILESCn1nccc1-c1ccc2c(c1)c(C1CCN(C(=O)OC(C)(C)C)CC1)cn2-c1ccc(F)cc1
InChIInChI=1S/C28H31FN4O2/c1-28(2,3)35-27(34)32-15-12-19(13-16-32)24-18-33(22-8-6-21(29)7-9-22)26-10-5-20(17-23(24)26)25-11-14-30-31(25)4/h5-11,14,17-19H,12-13,15-16H2,1-4H3
InChIKeyGZRLMVWVCTYTEA-UHFFFAOYSA-N
XLogP6.28
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Fluorophenyl)-3-(1-methylpiperidin-4-yl)-5-(2-methyltetrazol-5-yl)indole
CID 9843389
1-(2-{4-[1-(4-Fluoro-phenyl)-5-(1-methyl-1H-pyrazol-3-yl)-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-imidazolidin-2-one
CID 11049209
3-(2-{4-[1-(4-Fluoro-phenyl)-5-(2-methyl-2H-tetrazol-5-yl)-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-oxazolidin-2-one
CID 10917953
1-(4-Fluorophenyl)-3-(1-methylpiperidin-4-yl)-5-(2-methylpyrazol-3-yl)indole
CID 71508640
1-(4-Fluorophenyl)-3-(1-methylpiperidin-4-yl)-5-(1-methylpyrazol-3-yl)indole
CID 71508713
1-(2-{4-[1-(4-Fluoro-phenyl)-5-(2-methyl-2H-pyrazol-3-yl)-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-imidazolidin-2-one
CID 11016395
1-(2-{4-[1-(4-Fluoro-phenyl)-5-(1-methyl-1H-pyrazol-4-yl)-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-imidazolidin-2-one
CID 11812916
4-(1-methyl-1H-indol-5-yl)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one
CID 25205321
1-(4-fluoro-3-methylphenyl)-9-(1-methyl-1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51350918
1-(3,4-difluorophenyl)-9-(1-methyl-1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51351035
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate
CID 71656798
9-(1-Methyl-4-pyrazolyl)-1-[1-(1-oxoprop-2-enyl)-2,3-dihydroindol-6-yl]-2-benzo[h][1,6]naphthyridinone
CID 71748056

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-fluorophenyl)-5-(2-methylpyrazol-3-yl)indol-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(4-fluorophenyl)-5-(2-methylpyrazol-3-yl)indol-3-yl]piperidine-1-carboxylate (CID 11091965) is tert-butyl 4-[1-(4-fluorophenyl)-5-(2-methylpyrazol-3-yl)indol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(4-fluorophenyl)-5-(2-methylpyrazol-3-yl)indol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(4-fluorophenyl)-5-(2-methylpyrazol-3-yl)indol-3-yl]piperidine-1-carboxylate is Cn1nccc1-c1ccc2c(c1)c(C1CCN(C(=O)OC(C)(C)C)CC1)cn2-c1ccc(F)cc1.
What is the InChIKey of tert-butyl 4-[1-(4-fluorophenyl)-5-(2-methylpyrazol-3-yl)indol-3-yl]piperidine-1-carboxylate?
The InChIKey is GZRLMVWVCTYTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O2/c1-28(2,3)35-27(34)32-15-12-19(13-16-32)24-18-33(22-8-6-21(29)7-9-22)26-10-5-20(17-23(24)26)25-11-14-30-31(25)4/h5-11,14,17-19H,12-13,15-16H2,1-4H3.
What are the key properties of tert-butyl 4-[1-(4-fluorophenyl)-5-(2-methylpyrazol-3-yl)indol-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-(4-fluorophenyl)-5-(2-methylpyrazol-3-yl)indol-3-yl]piperidine-1-carboxylate has a molecular weight of 474.58 g/mol, XLogP of 6.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(4-fluorophenyl)-5-(2-methylpyrazol-3-yl)indol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 11091965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).