ethyl 5-chloro-3-[[3-hydroxy-3-(3-methoxyphenyl)piperidin-1-yl]methyl]-1H-indole-2-carboxylate

C24H27ClN2O4 — CID 10160604

IUPACethyl 5-chloro-3-[[3-hydroxy-3-(3-methoxyphenyl)piperidin-1-yl]methyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Cl)cc2c1CN1CCCC(O)(c2cccc(OC)c2)C1
InChIInChI=1S/C24H27ClN2O4/c1-3-31-23(28)22-20(19-13-17(25)8-9-21(19)26-22)14-27-11-5-10-24(29,15-27)16-6-4-7-18(12-16)30-2/h4,6-9,12-13,26,29H,3,5,10-11,14-15H2,1-2H3
InChIKeyCVNFXFMEZRDAEA-UHFFFAOYSA-N
MW442.94 g/mol
LogP4.49
Rot. Bonds6

About ethyl 5-chloro-3-[[3-hydroxy-3-(3-methoxyphenyl)piperidin-1-yl]methyl]-1H-indole-2-carboxylate

ethyl 5-chloro-3-[[3-hydroxy-3-(3-methoxyphenyl)piperidin-1-yl]methyl]-1H-indole-2-carboxylate (PubChem CID 10160604) has the molecular formula C24H27ClN2O4 and a molecular weight of 442.94 g/mol. Its IUPAC name is ethyl 5-chloro-3-[[3-hydroxy-3-(3-methoxyphenyl)piperidin-1-yl]methyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-3-[[3-hydroxy-3-(3-methoxyphenyl)piperidin-1-yl]methyl]-1H-indole-2-carboxylate
PubChem CID10160604
Molecular FormulaC24H27ClN2O4
Molecular Weight442.94 g/mol
Exact Mass442.17
IUPAC Nameethyl 5-chloro-3-[[3-hydroxy-3-(3-methoxyphenyl)piperidin-1-yl]methyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Cl)cc2c1CN1CCCC(O)(c2cccc(OC)c2)C1
InChIInChI=1S/C24H27ClN2O4/c1-3-31-23(28)22-20(19-13-17(25)8-9-21(19)26-22)14-27-11-5-10-24(29,15-27)16-6-4-7-18(12-16)30-2/h4,6-9,12-13,26,29H,3,5,10-11,14-15H2,1-2H3
InChIKeyCVNFXFMEZRDAEA-UHFFFAOYSA-N
XLogP4.49
TPSA74.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.94
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

ethyl [3-[[3-hydroxy-3-(3-methoxyphenyl)piperidin-1-yl]methyl]-5-methyl-1H-indol-2-yl] carbonate
CID 91429341
3-(3-methoxyphenyl)-1-[(5-methyl-1H-indol-3-yl)methyl]piperidin-3-ol
CID 91156516
1-[(4-fluorophenyl)methyl]-3-(3-methoxyphenyl)piperidin-3-ol;hydrochloride
CID 11631684
1-[(4-bromophenyl)methyl]-3-(3-methoxyphenyl)piperidin-3-ol;hydrochloride
CID 11711307
ethyl 3-[[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methylamino]methyl]-5-methyl-1H-indole-2-carboxylate
CID 10161103
1-(2,2-diphenylethyl)-3-(3-methoxyphenyl)piperidin-3-ol
CID 11560902
ethyl 5-chloro-3-[2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole-2-carboxylate
CID 44597205
ethyl 3-(2-ethoxy-2-oxoethyl)-5-methoxy-1H-indole-2-carboxylate
CID 10590673
ethyl 3-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-5-methoxy-1H-indole-2-carboxylate
CID 3343079
ethyl 5-chloro-3-(4-methoxyphenyl)sulfanyl-1H-indole-2-carboxylate
CID 146173933
ethyl 4,6-dichloro-3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]-methylamino]methyl]-1H-indole-2-carboxylate
CID 10289765
ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate
CID 907671

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-3-[[3-hydroxy-3-(3-methoxyphenyl)piperidin-1-yl]methyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-chloro-3-[[3-hydroxy-3-(3-methoxyphenyl)piperidin-1-yl]methyl]-1H-indole-2-carboxylate (CID 10160604) is ethyl 5-chloro-3-[[3-hydroxy-3-(3-methoxyphenyl)piperidin-1-yl]methyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-chloro-3-[[3-hydroxy-3-(3-methoxyphenyl)piperidin-1-yl]methyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-chloro-3-[[3-hydroxy-3-(3-methoxyphenyl)piperidin-1-yl]methyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(Cl)cc2c1CN1CCCC(O)(c2cccc(OC)c2)C1.
What is the InChIKey of ethyl 5-chloro-3-[[3-hydroxy-3-(3-methoxyphenyl)piperidin-1-yl]methyl]-1H-indole-2-carboxylate?
The InChIKey is CVNFXFMEZRDAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O4/c1-3-31-23(28)22-20(19-13-17(25)8-9-21(19)26-22)14-27-11-5-10-24(29,15-27)16-6-4-7-18(12-16)30-2/h4,6-9,12-13,26,29H,3,5,10-11,14-15H2,1-2H3.
What are the key properties of ethyl 5-chloro-3-[[3-hydroxy-3-(3-methoxyphenyl)piperidin-1-yl]methyl]-1H-indole-2-carboxylate?
ethyl 5-chloro-3-[[3-hydroxy-3-(3-methoxyphenyl)piperidin-1-yl]methyl]-1H-indole-2-carboxylate has a molecular weight of 442.94 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-3-[[3-hydroxy-3-(3-methoxyphenyl)piperidin-1-yl]methyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 10160604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).