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

C28H31FN4O2 — CID 10961750

IUPACtert-butyl 4-[1-(4-fluorophenyl)-5-(1-methylpyrazol-3-yl)indol-3-yl]piperidine-1-carboxylate
SMILESCn1ccc(-c2ccc3c(c2)c(C2CCN(C(=O)OC(C)(C)C)CC2)cn3-c2ccc(F)cc2)n1
InChIInChI=1S/C28H31FN4O2/c1-28(2,3)35-27(34)32-15-11-19(12-16-32)24-18-33(22-8-6-21(29)7-9-22)26-10-5-20(17-23(24)26)25-13-14-31(4)30-25/h5-10,13-14,17-19H,11-12,15-16H2,1-4H3
InChIKeyXCLMVGQVDSAMTO-UHFFFAOYSA-N
MW474.58 g/mol
LogP6.28
Rot. Bonds3

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

tert-butyl 4-[1-(4-fluorophenyl)-5-(1-methylpyrazol-3-yl)indol-3-yl]piperidine-1-carboxylate (PubChem CID 10961750) 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-(1-methylpyrazol-3-yl)indol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-fluorophenyl)-5-(1-methylpyrazol-3-yl)indol-3-yl]piperidine-1-carboxylate
PubChem CID10961750
Molecular FormulaC28H31FN4O2
Molecular Weight474.58 g/mol
Exact Mass474.24
IUPAC Nametert-butyl 4-[1-(4-fluorophenyl)-5-(1-methylpyrazol-3-yl)indol-3-yl]piperidine-1-carboxylate
SMILESCn1ccc(-c2ccc3c(c2)c(C2CCN(C(=O)OC(C)(C)C)CC2)cn3-c2ccc(F)cc2)n1
InChIInChI=1S/C28H31FN4O2/c1-28(2,3)35-27(34)32-15-11-19(12-16-32)24-18-33(22-8-6-21(29)7-9-22)26-10-5-20(17-23(24)26)25-13-14-31(4)30-25/h5-10,13-14,17-19H,11-12,15-16H2,1-4H3
InChIKeyXCLMVGQVDSAMTO-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

tert-butyl 4-(1-methylpyrazol-3-yl)piperidine-1-carboxylate
CID 122270741
tert-butyl 3-[3-(4-fluorophenyl)-5-(1-methylpyrazol-3-yl)pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 168964989
tert-butyl 4-(5-fluoro-1H-indol-3-yl)piperidine-1-carboxylate
CID 22714417
tert-butyl 4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]piperazine-1-carboxylate
CID 168964916
tert-butyl 3-(1-methylpyrazol-3-yl)pyrrolidine-1-carboxylate
CID 148649807
1-(4-fluorophenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid
CID 67976230
tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118483512
3-(1-ethylpiperidin-4-yl)-1-(4-fluorophenyl)-5-(1-methylimidazol-2-yl)indole
CID 57303088
tert-butyl 3-[6-[1-(difluoromethyl)pyrazol-3-yl]-4-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-1-carboxylate
CID 169043332
tert-butyl 4-[3-[(2-chloro-5-methoxyphenyl)carbamoyl]-1-(4-fluorophenyl)pyrazol-4-yl]piperidine-1-carboxylate
CID 2978381
tert-butyl 3-[4-(1-methylpyrazol-3-yl)-6-(3-oxocyclopentyl)-3-pyridinyl]pyrrolidine-1-carboxylate
CID 168964925
tert-butyl 4-[4-fluoro-2-(hydroxymethyl)phenyl]piperidine-1-carboxylate
CID 59327647

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-fluorophenyl)-5-(1-methylpyrazol-3-yl)indol-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(4-fluorophenyl)-5-(1-methylpyrazol-3-yl)indol-3-yl]piperidine-1-carboxylate (CID 10961750) is tert-butyl 4-[1-(4-fluorophenyl)-5-(1-methylpyrazol-3-yl)indol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(4-fluorophenyl)-5-(1-methylpyrazol-3-yl)indol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(4-fluorophenyl)-5-(1-methylpyrazol-3-yl)indol-3-yl]piperidine-1-carboxylate is Cn1ccc(-c2ccc3c(c2)c(C2CCN(C(=O)OC(C)(C)C)CC2)cn3-c2ccc(F)cc2)n1.
What is the InChIKey of tert-butyl 4-[1-(4-fluorophenyl)-5-(1-methylpyrazol-3-yl)indol-3-yl]piperidine-1-carboxylate?
The InChIKey is XCLMVGQVDSAMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O2/c1-28(2,3)35-27(34)32-15-11-19(12-16-32)24-18-33(22-8-6-21(29)7-9-22)26-10-5-20(17-23(24)26)25-13-14-31(4)30-25/h5-10,13-14,17-19H,11-12,15-16H2,1-4H3.
What are the key properties of tert-butyl 4-[1-(4-fluorophenyl)-5-(1-methylpyrazol-3-yl)indol-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-(4-fluorophenyl)-5-(1-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-(1-methylpyrazol-3-yl)indol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 10961750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).