4-[[4-ethoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid

C27H32N2O6 — CID 121362609

IUPAC4-[[4-ethoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
SMILESCCOC1CCN(Cc2c(OC)cc(C)c3c2ccn3C(=O)O)C(c2ccc(C(=O)OC)cc2)C1
InChIInChI=1S/C27H32N2O6/c1-5-35-20-10-12-28(23(15-20)18-6-8-19(9-7-18)26(30)34-4)16-22-21-11-13-29(27(31)32)25(21)17(2)14-24(22)33-3/h6-9,11,13-14,20,23H,5,10,12,15-16H2,1-4H3,(H,31,32)
InChIKeyIKXPNEIJNDYCQD-UHFFFAOYSA-N
MW480.56 g/mol
LogP5.01
Rot. Bonds7

About 4-[[4-ethoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid

4-[[4-ethoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid (PubChem CID 121362609) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is 4-[[4-ethoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-ethoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
PubChem CID121362609
Molecular FormulaC27H32N2O6
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Name4-[[4-ethoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
SMILESCCOC1CCN(Cc2c(OC)cc(C)c3c2ccn3C(=O)O)C(c2ccc(C(=O)OC)cc2)C1
InChIInChI=1S/C27H32N2O6/c1-5-35-20-10-12-28(23(15-20)18-6-8-19(9-7-18)26(30)34-4)16-22-21-11-13-29(27(31)32)25(21)17(2)14-24(22)33-3/h6-9,11,13-14,20,23H,5,10,12,15-16H2,1-4H3,(H,31,32)
InChIKeyIKXPNEIJNDYCQD-UHFFFAOYSA-N
XLogP5.01
TPSA90.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-amino-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
CID 175517120
4-[[(2S)-4-(5-chlorothiophen-2-yl)-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
CID 170632783
tert-butyl 4-[[2-(3-amino-4-methoxycarbonylphenyl)-4-ethoxypiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane
CID 176939892
4-[(2S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid;hydrochloride
CID 174060312
4-[[2-(4-diethoxyphosphorylphenyl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
CID 138595743
tert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-(oxan-4-yl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate
CID 167472425
4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-N-methylsulfonylbenzamide
CID 90467619
4-[(2S,4S)-1-[[7-(difluoromethyl)-5-methoxy-1H-indol-4-yl]methyl]-4-ethoxypiperidin-2-yl]benzoic acid
CID 169049875
4-[4-[(2S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfinic acid
CID 176667572
tert-butyl 4-[[(2S,4R)-2-(4-methoxycarbonylphenyl)-4-methylpiperidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate
CID 134382687
tert-butyl 4-[[(2S)-4-(cyclopropylmethoxy)-2-(4-ethoxycarbonyl-3-fluorophenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 169049846
butyl 4-[[4-benzyl-2-(4-methoxycarbonylphenyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 175829193

Frequently Asked Questions

What is the IUPAC name of 4-[[4-ethoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid?
The IUPAC name of 4-[[4-ethoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid (CID 121362609) is 4-[[4-ethoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid.
What is the SMILES notation for 4-[[4-ethoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid?
The canonical SMILES for 4-[[4-ethoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid is CCOC1CCN(Cc2c(OC)cc(C)c3c2ccn3C(=O)O)C(c2ccc(C(=O)OC)cc2)C1.
What is the InChIKey of 4-[[4-ethoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid?
The InChIKey is IKXPNEIJNDYCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O6/c1-5-35-20-10-12-28(23(15-20)18-6-8-19(9-7-18)26(30)34-4)16-22-21-11-13-29(27(31)32)25(21)17(2)14-24(22)33-3/h6-9,11,13-14,20,23H,5,10,12,15-16H2,1-4H3,(H,31,32).
What are the key properties of 4-[[4-ethoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid?
4-[[4-ethoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid has a molecular weight of 480.56 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-ethoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid is sourced from PubChem (CID 121362609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).