ethyl [(3S,4S)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl] carbonate

C18H24N2O4 — CID 70459487

IUPACethyl [(3S,4S)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl] carbonate
SMILESCCOC(=O)O[C@H]1CN(CCc2c[nH]c3ccccc23)CC[C@@H]1O
InChIInChI=1S/C18H24N2O4/c1-2-23-18(22)24-17-12-20(10-8-16(17)21)9-7-13-11-19-15-6-4-3-5-14(13)15/h3-6,11,16-17,19,21H,2,7-10,12H2,1H3/t16-,17-/m0/s1
InChIKeyNRVGHFZXGSJHMW-IRXDYDNUSA-N
MW332.40 g/mol
LogP2.32
Rot. Bonds5

About ethyl [(3S,4S)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl] carbonate

ethyl [(3S,4S)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl] carbonate (PubChem CID 70459487) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is ethyl [(3S,4S)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl] carbonate.

Molecular Properties

Compound Nameethyl [(3S,4S)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl] carbonate
PubChem CID70459487
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Nameethyl [(3S,4S)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl] carbonate
SMILESCCOC(=O)O[C@H]1CN(CCc2c[nH]c3ccccc23)CC[C@@H]1O
InChIInChI=1S/C18H24N2O4/c1-2-23-18(22)24-17-12-20(10-8-16(17)21)9-7-13-11-19-15-6-4-3-5-14(13)15/h3-6,11,16-17,19,21H,2,7-10,12H2,1H3/t16-,17-/m0/s1
InChIKeyNRVGHFZXGSJHMW-IRXDYDNUSA-N
XLogP2.32
TPSA74.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,4S)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl] methyl carbonate
CID 70459591
[1-[2-(1H-indol-3-yl)ethyl]-4-oxopiperidin-3-yl] methyl carbonate
CID 70460995
1-[2-(1H-indol-3-yl)ethyl]piperidin-3-ol
CID 3054781
[1-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-oxopiperidin-3-yl] ethyl carbonate;hydrochloride
CID 70460297
(3R,4S)-3-butyl-1-[2-(1H-indol-3-yl)ethyl]piperidin-4-amine
CID 11645106
(3R,4R)-3-butyl-1-[2-(1H-indol-3-yl)ethyl]piperidin-4-amine
CID 68688509
diethyl 1-[2-(1H-indol-3-yl)ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate
CID 1288214
1-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]pyrrolidin-2-one
CID 56872329
cyclopropyl-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]methanone
CID 110602085
N-cyclopropyl-N-(1-ethylpiperidin-4-yl)-3-(1H-indol-3-yl)propanamide
CID 51093208
1-N-ethyl-4-[2-(1H-indol-3-yl)ethyl]-2-N-methylpiperazine-1,2-dicarboxamide
CID 24733059
3-(2-pyrrolidin-1-ylethyl)-1H-indole
CID 26393

Frequently Asked Questions

What is the IUPAC name of ethyl [(3S,4S)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl] carbonate?
The IUPAC name of ethyl [(3S,4S)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl] carbonate (CID 70459487) is ethyl [(3S,4S)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl] carbonate.
What is the SMILES notation for ethyl [(3S,4S)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl] carbonate?
The canonical SMILES for ethyl [(3S,4S)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl] carbonate is CCOC(=O)O[C@H]1CN(CCc2c[nH]c3ccccc23)CC[C@@H]1O.
What is the InChIKey of ethyl [(3S,4S)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl] carbonate?
The InChIKey is NRVGHFZXGSJHMW-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-2-23-18(22)24-17-12-20(10-8-16(17)21)9-7-13-11-19-15-6-4-3-5-14(13)15/h3-6,11,16-17,19,21H,2,7-10,12H2,1H3/t16-,17-/m0/s1.
What are the key properties of ethyl [(3S,4S)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl] carbonate?
ethyl [(3S,4S)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl] carbonate has a molecular weight of 332.40 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [(3S,4S)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl] carbonate is sourced from PubChem (CID 70459487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).