4-[[2-(4-diethoxyphosphorylphenyl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid

C28H37N2O6P — CID 138595743

IUPAC4-[[2-(4-diethoxyphosphorylphenyl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
SMILESCCOP(=O)(OCC)c1ccc(C2CC(C)CCN2Cc2c(OC)cc(C)c3c2ccn3C(=O)O)cc1
InChIInChI=1S/C28H37N2O6P/c1-6-35-37(33,36-7-2)22-10-8-21(9-11-22)25-16-19(3)12-14-29(25)18-24-23-13-15-30(28(31)32)27(23)20(4)17-26(24)34-5/h8-11,13,15,17,19,25H,6-7,12,14,16,18H2,1-5H3,(H,31,32)
InChIKeyKGPKOPLFIUDPJR-UHFFFAOYSA-N
MW528.59 g/mol
LogP6.35
Rot. Bonds9

About 4-[[2-(4-diethoxyphosphorylphenyl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid

4-[[2-(4-diethoxyphosphorylphenyl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid (PubChem CID 138595743) has the molecular formula C28H37N2O6P and a molecular weight of 528.59 g/mol. Its IUPAC name is 4-[[2-(4-diethoxyphosphorylphenyl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(4-diethoxyphosphorylphenyl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
PubChem CID138595743
Molecular FormulaC28H37N2O6P
Molecular Weight528.59 g/mol
Exact Mass528.24
IUPAC Name4-[[2-(4-diethoxyphosphorylphenyl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
SMILESCCOP(=O)(OCC)c1ccc(C2CC(C)CCN2Cc2c(OC)cc(C)c3c2ccn3C(=O)O)cc1
InChIInChI=1S/C28H37N2O6P/c1-6-35-37(33,36-7-2)22-10-8-21(9-11-22)25-16-19(3)12-14-29(25)18-24-23-13-15-30(28(31)32)27(23)20(4)17-26(24)34-5/h8-11,13,15,17,19,25H,6-7,12,14,16,18H2,1-5H3,(H,31,32)
InChIKeyKGPKOPLFIUDPJR-UHFFFAOYSA-N
XLogP6.35
TPSA90.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.59
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 4-[[2-(4-diethoxyphosphorylphenyl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl 4-[[2-(4-diethoxyphosphorylphenyl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 138627773
4-[[4-ethoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
CID 121362609
4-[[4-amino-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
CID 175517120
[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methylphosphinic acid;[4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methylphosphinic acid
CID 158525142
4-[[(2S)-4-(5-chlorothiophen-2-yl)-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
CID 170632783
imino-[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane
CID 138595821
tert-butyl 4-[[(2S,4R)-2-(4-methoxycarbonylphenyl)-4-methylpiperidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate
CID 134382687
tert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-(oxan-4-yl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate
CID 167472425
4-[[9-(4-cyanophenyl)-3,3-difluoro-8-azaspiro[4.5]decan-8-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
CID 172551332
1-[4-[(2S,4R)-1-[(5-methoxy-7-methyl-3H-benzimidazol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]ethanone
CID 159091953
tert-butyl 4-[[2-(3-amino-4-methoxycarbonylphenyl)-4-ethoxypiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane
CID 176939892
tert-butyl 5-methoxy-7-methyl-4-[[2-(4-methylsulfanylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate
CID 169049787

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-diethoxyphosphorylphenyl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid?
The IUPAC name of 4-[[2-(4-diethoxyphosphorylphenyl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid (CID 138595743) is 4-[[2-(4-diethoxyphosphorylphenyl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(4-diethoxyphosphorylphenyl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid?
The canonical SMILES for 4-[[2-(4-diethoxyphosphorylphenyl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid is CCOP(=O)(OCC)c1ccc(C2CC(C)CCN2Cc2c(OC)cc(C)c3c2ccn3C(=O)O)cc1.
What is the InChIKey of 4-[[2-(4-diethoxyphosphorylphenyl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid?
The InChIKey is KGPKOPLFIUDPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N2O6P/c1-6-35-37(33,36-7-2)22-10-8-21(9-11-22)25-16-19(3)12-14-29(25)18-24-23-13-15-30(28(31)32)27(23)20(4)17-26(24)34-5/h8-11,13,15,17,19,25H,6-7,12,14,16,18H2,1-5H3,(H,31,32).
What are the key properties of 4-[[2-(4-diethoxyphosphorylphenyl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid?
4-[[2-(4-diethoxyphosphorylphenyl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid has a molecular weight of 528.59 g/mol, XLogP of 6.35, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-diethoxyphosphorylphenyl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid is sourced from PubChem (CID 138595743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).