tert-butyl (3S)-3-ethyl-2-imino-5-[4-(1H-indol-3-yl)piperidin-1-yl]pentanoate

C24H35N3O2 — CID 174669295

IUPACtert-butyl (3S)-3-ethyl-2-imino-5-[4-(1H-indol-3-yl)piperidin-1-yl]pentanoate
SMILES[H]/N=C(\C(=O)OC(C)(C)C)C(CC)CCN1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C24H35N3O2/c1-5-17(22(25)23(28)29-24(2,3)4)10-13-27-14-11-18(12-15-27)20-16-26-21-9-7-6-8-19(20)21/h6-9,16-18,25-26H,5,10-15H2,1-4H3/b25-22-
InChIKeyBANYDKRYEWLQOD-LVWGJNHUSA-N
MW397.56 g/mol
LogP5.13
Rot. Bonds7

About tert-butyl (3S)-3-ethyl-2-imino-5-[4-(1H-indol-3-yl)piperidin-1-yl]pentanoate

tert-butyl (3S)-3-ethyl-2-imino-5-[4-(1H-indol-3-yl)piperidin-1-yl]pentanoate (PubChem CID 174669295) has the molecular formula C24H35N3O2 and a molecular weight of 397.56 g/mol. Its IUPAC name is tert-butyl (3S)-3-ethyl-2-imino-5-[4-(1H-indol-3-yl)piperidin-1-yl]pentanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-ethyl-2-imino-5-[4-(1H-indol-3-yl)piperidin-1-yl]pentanoate
PubChem CID174669295
Molecular FormulaC24H35N3O2
Molecular Weight397.56 g/mol
Exact Mass397.27
IUPAC Nametert-butyl (3S)-3-ethyl-2-imino-5-[4-(1H-indol-3-yl)piperidin-1-yl]pentanoate
SMILES[H]/N=C(\C(=O)OC(C)(C)C)C(CC)CCN1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C24H35N3O2/c1-5-17(22(25)23(28)29-24(2,3)4)10-13-27-14-11-18(12-15-27)20-16-26-21-9-7-6-8-19(20)21/h6-9,16-18,25-26H,5,10-15H2,1-4H3/b25-22-
InChIKeyBANYDKRYEWLQOD-LVWGJNHUSA-N
XLogP5.13
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.56
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(1-butylpiperidin-4-yl)-1H-indole
CID 21135948
2-[4-(1H-indol-3-yl)piperidin-1-yl]ethanethiol
CID 116997210
N-ethyl-2-hydroxy-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]propanamide
CID 156552189
tert-butyl 4-[2-[bis(methylsulfonyl)amino]-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate
CID 58617726
4-(1H-indol-3-yl)-N-pentan-3-ylpiperidine-1-carboxamide
CID 134001798
ethyl 3-(1H-indol-3-yl)pyrrolidine-1-carboxylate
CID 110711039
N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]benzamide
CID 54526531
3-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]-1H-indole;hydrochloride
CID 18001248
3-(1-methylpiperidin-4-yl)-1H-indole;dihydrochloride
CID 174560357
tert-butyl 4-[2-amino-2-hydroxy-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]ethyl]piperidine-1-carboxylate
CID 123560284
3-[1-[2-(4-methylphenyl)ethyl]piperidin-4-yl]-1H-indole
CID 67753677
(2E,4E)-5-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]penta-2,4-dienamide
CID 10530187

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-ethyl-2-imino-5-[4-(1H-indol-3-yl)piperidin-1-yl]pentanoate?
The IUPAC name of tert-butyl (3S)-3-ethyl-2-imino-5-[4-(1H-indol-3-yl)piperidin-1-yl]pentanoate (CID 174669295) is tert-butyl (3S)-3-ethyl-2-imino-5-[4-(1H-indol-3-yl)piperidin-1-yl]pentanoate.
What is the SMILES notation for tert-butyl (3S)-3-ethyl-2-imino-5-[4-(1H-indol-3-yl)piperidin-1-yl]pentanoate?
The canonical SMILES for tert-butyl (3S)-3-ethyl-2-imino-5-[4-(1H-indol-3-yl)piperidin-1-yl]pentanoate is [H]/N=C(\C(=O)OC(C)(C)C)C(CC)CCN1CCC(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of tert-butyl (3S)-3-ethyl-2-imino-5-[4-(1H-indol-3-yl)piperidin-1-yl]pentanoate?
The InChIKey is BANYDKRYEWLQOD-LVWGJNHUSA-N. The full InChI is InChI=1S/C24H35N3O2/c1-5-17(22(25)23(28)29-24(2,3)4)10-13-27-14-11-18(12-15-27)20-16-26-21-9-7-6-8-19(20)21/h6-9,16-18,25-26H,5,10-15H2,1-4H3/b25-22-.
What are the key properties of tert-butyl (3S)-3-ethyl-2-imino-5-[4-(1H-indol-3-yl)piperidin-1-yl]pentanoate?
tert-butyl (3S)-3-ethyl-2-imino-5-[4-(1H-indol-3-yl)piperidin-1-yl]pentanoate has a molecular weight of 397.56 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-ethyl-2-imino-5-[4-(1H-indol-3-yl)piperidin-1-yl]pentanoate is sourced from PubChem (CID 174669295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).