tert-butyl 3-[7-[amino(hydroxy)methyl]-1H-indol-4-yl]piperidine-1-carboxylate

C19H27N3O3 — CID 163894718

IUPACtert-butyl 3-[7-[amino(hydroxy)methyl]-1H-indol-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2ccc(C(N)O)c3[nH]ccc23)C1
InChIInChI=1S/C19H27N3O3/c1-19(2,3)25-18(24)22-10-4-5-12(11-22)13-6-7-15(17(20)23)16-14(13)8-9-21-16/h6-9,12,17,21,23H,4-5,10-11,20H2,1-3H3
InChIKeyQEPYGXXPYDIJSC-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.23
Rot. Bonds2

About tert-butyl 3-[7-[amino(hydroxy)methyl]-1H-indol-4-yl]piperidine-1-carboxylate

tert-butyl 3-[7-[amino(hydroxy)methyl]-1H-indol-4-yl]piperidine-1-carboxylate (PubChem CID 163894718) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is tert-butyl 3-[7-[amino(hydroxy)methyl]-1H-indol-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-[amino(hydroxy)methyl]-1H-indol-4-yl]piperidine-1-carboxylate
PubChem CID163894718
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Nametert-butyl 3-[7-[amino(hydroxy)methyl]-1H-indol-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2ccc(C(N)O)c3[nH]ccc23)C1
InChIInChI=1S/C19H27N3O3/c1-19(2,3)25-18(24)22-10-4-5-12(11-22)13-6-7-15(17(20)23)16-14(13)8-9-21-16/h6-9,12,17,21,23H,4-5,10-11,20H2,1-3H3
InChIKeyQEPYGXXPYDIJSC-UHFFFAOYSA-N
XLogP3.23
TPSA91.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(1H-indol-4-yl)pyrrolidine-1-carboxylate
CID 169498151
tert-butyl (3S)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate
CID 124566469
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
4-tert-butyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzoic acid
CID 66523371
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl 3-(4-aminopyrimidin-2-yl)piperidine-1-carboxylate
CID 153291320
tert-butyl 3-[4-(2,3-dihydroxypropylamino)phenyl]piperidine-1-carboxylate
CID 168597426
tert-butyl 3-[4-(dimethylaminomethylideneamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate
CID 178068978
tert-butyl 3-[amino(phenyl)methyl]piperidine-1-carboxylate
CID 102537949
tert-butyl 3-(6-aminopyridazin-3-yl)piperidine-1-carboxylate
CID 172992144
tert-butyl 4-(7-methyl-1H-indol-3-yl)piperidine-1-carboxylate
CID 143790491
tert-butyl 5-(1-aminoethyl)azocane-1-carboxylate
CID 166746033

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-[amino(hydroxy)methyl]-1H-indol-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[7-[amino(hydroxy)methyl]-1H-indol-4-yl]piperidine-1-carboxylate (CID 163894718) is tert-butyl 3-[7-[amino(hydroxy)methyl]-1H-indol-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[7-[amino(hydroxy)methyl]-1H-indol-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[7-[amino(hydroxy)methyl]-1H-indol-4-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2ccc(C(N)O)c3[nH]ccc23)C1.
What is the InChIKey of tert-butyl 3-[7-[amino(hydroxy)methyl]-1H-indol-4-yl]piperidine-1-carboxylate?
The InChIKey is QEPYGXXPYDIJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-19(2,3)25-18(24)22-10-4-5-12(11-22)13-6-7-15(17(20)23)16-14(13)8-9-21-16/h6-9,12,17,21,23H,4-5,10-11,20H2,1-3H3.
What are the key properties of tert-butyl 3-[7-[amino(hydroxy)methyl]-1H-indol-4-yl]piperidine-1-carboxylate?
tert-butyl 3-[7-[amino(hydroxy)methyl]-1H-indol-4-yl]piperidine-1-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 3.23, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-[amino(hydroxy)methyl]-1H-indol-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 163894718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).