ethyl 1-(1H-indazole-3-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate

C24H27N3O4 — CID 45227394

IUPACethyl 1-(1H-indazole-3-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(CCOc2ccccc2)CCCN(C(=O)c2n[nH]c3ccccc23)C1
InChIInChI=1S/C24H27N3O4/c1-2-30-23(29)24(14-16-31-18-9-4-3-5-10-18)13-8-15-27(17-24)22(28)21-19-11-6-7-12-20(19)25-26-21/h3-7,9-12H,2,8,13-17H2,1H3,(H,25,26)
InChIKeyMQYKODBZYVZRAK-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.82
Rot. Bonds7

About ethyl 1-(1H-indazole-3-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate

ethyl 1-(1H-indazole-3-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate (PubChem CID 45227394) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is ethyl 1-(1H-indazole-3-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1H-indazole-3-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate
PubChem CID45227394
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Nameethyl 1-(1H-indazole-3-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(CCOc2ccccc2)CCCN(C(=O)c2n[nH]c3ccccc23)C1
InChIInChI=1S/C24H27N3O4/c1-2-30-23(29)24(14-16-31-18-9-4-3-5-10-18)13-8-15-27(17-24)22(28)21-19-11-6-7-12-20(19)25-26-21/h3-7,9-12H,2,8,13-17H2,1H3,(H,25,26)
InChIKeyMQYKODBZYVZRAK-UHFFFAOYSA-N
XLogP3.82
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3R)-3-(2-phenoxyethyl)-1-(pyrazine-2-carbonyl)piperidine-3-carboxylate
CID 42212234
ethyl (3R)-1-(1-oxidopyridin-1-ium-3-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 25299134
ethyl (3S)-1-(4-oxo-3H-phthalazine-1-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate
CID 25450867
ethyl (3R)-1-(4-oxo-3H-phthalazine-1-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate
CID 25450865
ethyl (3R)-1-[3-(1,2-oxazolidin-2-yl)propanoyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 42245389
1H-indazol-3-yl-[4-(2-phenoxyethoxy)piperidin-1-yl]methanone
CID 91907824
ethyl 1-(1-methylpiperidin-4-yl)-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 45234907
ethyl 3-(2-phenoxyethyl)-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate
CID 45229594
ethyl (3R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 26329598
ethyl (3S)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate
CID 25476752
ethyl 3-(2-phenylethyl)-1-(pyrazine-2-carbonyl)piperidine-3-carboxylate
CID 45241974
ethyl (3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 42311023

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1H-indazole-3-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(1H-indazole-3-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate (CID 45227394) is ethyl 1-(1H-indazole-3-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(1H-indazole-3-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(1H-indazole-3-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate is CCOC(=O)C1(CCOc2ccccc2)CCCN(C(=O)c2n[nH]c3ccccc23)C1.
What is the InChIKey of ethyl 1-(1H-indazole-3-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate?
The InChIKey is MQYKODBZYVZRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-2-30-23(29)24(14-16-31-18-9-4-3-5-10-18)13-8-15-27(17-24)22(28)21-19-11-6-7-12-20(19)25-26-21/h3-7,9-12H,2,8,13-17H2,1H3,(H,25,26).
What are the key properties of ethyl 1-(1H-indazole-3-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate?
ethyl 1-(1H-indazole-3-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate has a molecular weight of 421.50 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1H-indazole-3-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate is sourced from PubChem (CID 45227394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).