tert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate

C20H25F3IN3O2 — CID 130337976

IUPACtert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cccc3c2cc(I)n3CC(F)(F)F)CC1
InChIInChI=1S/C20H25F3IN3O2/c1-19(2,3)29-18(28)26-9-7-13(8-10-26)25-15-5-4-6-16-14(15)11-17(24)27(16)12-20(21,22)23/h4-6,11,13,25H,7-10,12H2,1-3H3
InChIKeyAOUTVVRVIQBBBD-UHFFFAOYSA-N
MW523.34 g/mol
LogP5.62
Rot. Bonds3

About tert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate (PubChem CID 130337976) has the molecular formula C20H25F3IN3O2 and a molecular weight of 523.34 g/mol. Its IUPAC name is tert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate
PubChem CID130337976
Molecular FormulaC20H25F3IN3O2
Molecular Weight523.34 g/mol
Exact Mass523.09
IUPAC Nametert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cccc3c2cc(I)n3CC(F)(F)F)CC1
InChIInChI=1S/C20H25F3IN3O2/c1-19(2,3)29-18(28)26-9-7-13(8-10-26)25-15-5-4-6-16-14(15)11-17(24)27(16)12-20(21,22)23/h4-6,11,13,25H,7-10,12H2,1-3H3
InChIKeyAOUTVVRVIQBBBD-UHFFFAOYSA-N
XLogP5.62
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.34
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoro-N-(9-methyl-1,2,3,4-tetrahydrocarbazol-4-yl)acetamide
CID 44287000
tert-butyl 3,4-dihydro-1H-pyrido[3,4-b]indole-2(9H)-carboxylate
CID 18377349
tert-Butyl 6-fluoro-1,3,4,9-tetrahydro-2H-pyrido[3,4-b]indole-2-carboxylate
CID 113090110
tert-butyl (3R,4R)-4-fluoro-3-(6-fluoro-1H-indol-3-yl)piperidine-1-carboxylate
CID 10854333
2-(Trifluoromethyl)-3-[2-(tert-butoxycarbonylamino)ethyl]-1H-indole
CID 13712149
tert-butyl N-[2-[2-[difluoro-[3-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl]carbamate
CID 177850060
tert-Butyl 4-(1H-indol-1-yl)piperidine-1-carboxylate
CID 11335597
Tert-butyl 8-methyl-3,4-dihydro-1h-pyrido[4,3-b]indole-2(5h)-carboxylate
CID 59327571
tert-butyl 3-(1H-indol-3-yl)piperazine-1-carboxylate
CID 71231103
Tert-butyl 4-carbazol-9-ylpiperidine-1-carboxylate
CID 73413064
N-({1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-4-piperidinyl}methyl)acetamide
CID 70729578
tert-butyl (3R)-3-(indol-1-ylmethyl)piperidine-1-carboxylate
CID 97549871

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate (CID 130337976) is tert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cccc3c2cc(I)n3CC(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is AOUTVVRVIQBBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3IN3O2/c1-19(2,3)29-18(28)26-9-7-13(8-10-26)25-15-5-4-6-16-14(15)11-17(24)27(16)12-20(21,22)23/h4-6,11,13,25H,7-10,12H2,1-3H3.
What are the key properties of tert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 523.34 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 130337976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).