ethyl 3-hydroxy-4-(1H-indol-3-yl)piperidine-1-carboxylate;ethyl 4-(1H-indol-3-yl)-3-oxopiperidine-1-carboxylate

C32H38N4O6 — CID 68560604

IUPACethyl 3-hydroxy-4-(1H-indol-3-yl)piperidine-1-carboxylate;ethyl 4-(1H-indol-3-yl)-3-oxopiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2c[nH]c3ccccc23)C(=O)C1.CCOC(=O)N1CCC(c2c[nH]c3ccccc23)C(O)C1
InChIInChI=1S/C16H20N2O3.C16H18N2O3/c2*1-2-21-16(20)18-8-7-12(15(19)10-18)13-9-17-14-6-4-3-5-11(13)14/h3-6,9,12,15,17,19H,2,7-8,10H2,1H3;3-6,9,12,17H,2,7-8,10H2,1H3
InChIKeyMVQPXIIPUZIXMY-UHFFFAOYSA-N
MW574.68 g/mol
LogP5.16
Rot. Bonds4

About ethyl 3-hydroxy-4-(1H-indol-3-yl)piperidine-1-carboxylate;ethyl 4-(1H-indol-3-yl)-3-oxopiperidine-1-carboxylate

ethyl 3-hydroxy-4-(1H-indol-3-yl)piperidine-1-carboxylate;ethyl 4-(1H-indol-3-yl)-3-oxopiperidine-1-carboxylate (PubChem CID 68560604) has the molecular formula C32H38N4O6 and a molecular weight of 574.68 g/mol. Its IUPAC name is ethyl 3-hydroxy-4-(1H-indol-3-yl)piperidine-1-carboxylate;ethyl 4-(1H-indol-3-yl)-3-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4-(1H-indol-3-yl)piperidine-1-carboxylate;ethyl 4-(1H-indol-3-yl)-3-oxopiperidine-1-carboxylate
PubChem CID68560604
Molecular FormulaC32H38N4O6
Molecular Weight574.68 g/mol
Exact Mass574.28
IUPAC Nameethyl 3-hydroxy-4-(1H-indol-3-yl)piperidine-1-carboxylate;ethyl 4-(1H-indol-3-yl)-3-oxopiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2c[nH]c3ccccc23)C(=O)C1.CCOC(=O)N1CCC(c2c[nH]c3ccccc23)C(O)C1
InChIInChI=1S/C16H20N2O3.C16H18N2O3/c2*1-2-21-16(20)18-8-7-12(15(19)10-18)13-9-17-14-6-4-3-5-11(13)14/h3-6,9,12,15,17,19H,2,7-8,10H2,1H3;3-6,9,12,17H,2,7-8,10H2,1H3
InChIKeyMVQPXIIPUZIXMY-UHFFFAOYSA-N
XLogP5.16
TPSA127.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-4-(1H-indol-3-yl)piperidine-1-carboxylate;ethyl 4-(1H-indol-3-yl)-3-oxopiperidine-1-carboxylate?
The IUPAC name of ethyl 3-hydroxy-4-(1H-indol-3-yl)piperidine-1-carboxylate;ethyl 4-(1H-indol-3-yl)-3-oxopiperidine-1-carboxylate (CID 68560604) is ethyl 3-hydroxy-4-(1H-indol-3-yl)piperidine-1-carboxylate;ethyl 4-(1H-indol-3-yl)-3-oxopiperidine-1-carboxylate.
What is the SMILES notation for ethyl 3-hydroxy-4-(1H-indol-3-yl)piperidine-1-carboxylate;ethyl 4-(1H-indol-3-yl)-3-oxopiperidine-1-carboxylate?
The canonical SMILES for ethyl 3-hydroxy-4-(1H-indol-3-yl)piperidine-1-carboxylate;ethyl 4-(1H-indol-3-yl)-3-oxopiperidine-1-carboxylate is CCOC(=O)N1CCC(c2c[nH]c3ccccc23)C(=O)C1.CCOC(=O)N1CCC(c2c[nH]c3ccccc23)C(O)C1.
What is the InChIKey of ethyl 3-hydroxy-4-(1H-indol-3-yl)piperidine-1-carboxylate;ethyl 4-(1H-indol-3-yl)-3-oxopiperidine-1-carboxylate?
The InChIKey is MVQPXIIPUZIXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3.C16H18N2O3/c2*1-2-21-16(20)18-8-7-12(15(19)10-18)13-9-17-14-6-4-3-5-11(13)14/h3-6,9,12,15,17,19H,2,7-8,10H2,1H3;3-6,9,12,17H,2,7-8,10H2,1H3.
What are the key properties of ethyl 3-hydroxy-4-(1H-indol-3-yl)piperidine-1-carboxylate;ethyl 4-(1H-indol-3-yl)-3-oxopiperidine-1-carboxylate?
ethyl 3-hydroxy-4-(1H-indol-3-yl)piperidine-1-carboxylate;ethyl 4-(1H-indol-3-yl)-3-oxopiperidine-1-carboxylate has a molecular weight of 574.68 g/mol, XLogP of 5.16, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-4-(1H-indol-3-yl)piperidine-1-carboxylate;ethyl 4-(1H-indol-3-yl)-3-oxopiperidine-1-carboxylate is sourced from PubChem (CID 68560604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).