tert-butyl 2-(5-amino-1H-indol-2-yl)piperidine-1-carboxylate

C18H25N3O2 — CID 59129176

IUPACtert-butyl 2-(5-amino-1H-indol-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1c1cc2cc(N)ccc2[nH]1
InChIInChI=1S/C18H25N3O2/c1-18(2,3)23-17(22)21-9-5-4-6-16(21)15-11-12-10-13(19)7-8-14(12)20-15/h7-8,10-11,16,20H,4-6,9,19H2,1-3H3
InChIKeyREXAXDBSTMQSCN-UHFFFAOYSA-N
MW315.42 g/mol
LogP4.21
Rot. Bonds1

About tert-butyl 2-(5-amino-1H-indol-2-yl)piperidine-1-carboxylate

tert-butyl 2-(5-amino-1H-indol-2-yl)piperidine-1-carboxylate (PubChem CID 59129176) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is tert-butyl 2-(5-amino-1H-indol-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5-amino-1H-indol-2-yl)piperidine-1-carboxylate
PubChem CID59129176
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Nametert-butyl 2-(5-amino-1H-indol-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1c1cc2cc(N)ccc2[nH]1
InChIInChI=1S/C18H25N3O2/c1-18(2,3)23-17(22)21-9-5-4-6-16(21)15-11-12-10-13(19)7-8-14(12)20-15/h7-8,10-11,16,20H,4-6,9,19H2,1-3H3
InChIKeyREXAXDBSTMQSCN-UHFFFAOYSA-N
XLogP4.21
TPSA71.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-amino-1H-indol-2-yl)piperidine-1-carboxylic acid
CID 67044059
tert-butyl (2S)-2-(3-amino-1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 58029491
tert-butyl (2R)-2-(3-amino-1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 58029440
tert-butyl (2S)-2-[5-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-indol-2-yl]pyrrolidine-1-carboxylate
CID 59533490
tert-butyl 2-(5-amino-2-chlorophenyl)pyrrolidine-1-carboxylate
CID 82279498
tert-butyl 2-(1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 75817647
tert-butyl (2S)-2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidine-1-carboxylate
CID 58425768
tert-butyl (2S)-2-(3-amino-1H-pyrazol-5-yl)pyrrolidine-1-carboxylate
CID 73424849
tert-butyl 2-(3-amino-5-fluorophenyl)piperidine-1-carboxylate
CID 172593674
tert-butyl 2-(4-amino-3-fluorophenyl)piperidine-1-carboxylate
CID 83404783
tert-butyl (2S)-2-(5-chloro-7-nitro-1H-indol-2-yl)pyrrolidine-1-carboxylate
CID 121433433
tert-butyl 2-(1-aminoindol-2-yl)piperidine-1-carboxylate
CID 118037468

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-amino-1H-indol-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(5-amino-1H-indol-2-yl)piperidine-1-carboxylate (CID 59129176) is tert-butyl 2-(5-amino-1H-indol-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(5-amino-1H-indol-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(5-amino-1H-indol-2-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1c1cc2cc(N)ccc2[nH]1.
What is the InChIKey of tert-butyl 2-(5-amino-1H-indol-2-yl)piperidine-1-carboxylate?
The InChIKey is REXAXDBSTMQSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-18(2,3)23-17(22)21-9-5-4-6-16(21)15-11-12-10-13(19)7-8-14(12)20-15/h7-8,10-11,16,20H,4-6,9,19H2,1-3H3.
What are the key properties of tert-butyl 2-(5-amino-1H-indol-2-yl)piperidine-1-carboxylate?
tert-butyl 2-(5-amino-1H-indol-2-yl)piperidine-1-carboxylate has a molecular weight of 315.42 g/mol, XLogP of 4.21, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-amino-1H-indol-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 59129176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).