tert-butyl 4-[[2-(4-diethoxyphosphorylphenyl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate

C32H45N2O6P — CID 138627773

IUPACtert-butyl 4-[[2-(4-diethoxyphosphorylphenyl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
SMILESCCOP(=O)(OCC)c1ccc(C2CC(C)CCN2Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C32H45N2O6P/c1-9-38-41(36,39-10-2)25-13-11-24(12-14-25)28-19-22(3)15-17-33(28)21-27-26-16-18-34(31(35)40-32(5,6)7)30(26)23(4)20-29(27)37-8/h11-14,16,18,20,22,28H,9-10,15,17,19,21H2,1-8H3
InChIKeyREHBCYIBOAWKLD-UHFFFAOYSA-N
MW584.69 g/mol
LogP7.61
Rot. Bonds9

About tert-butyl 4-[[2-(4-diethoxyphosphorylphenyl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate

tert-butyl 4-[[2-(4-diethoxyphosphorylphenyl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate (PubChem CID 138627773) has the molecular formula C32H45N2O6P and a molecular weight of 584.69 g/mol. Its IUPAC name is tert-butyl 4-[[2-(4-diethoxyphosphorylphenyl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-(4-diethoxyphosphorylphenyl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
PubChem CID138627773
Molecular FormulaC32H45N2O6P
Molecular Weight584.69 g/mol
Exact Mass584.30
IUPAC Nametert-butyl 4-[[2-(4-diethoxyphosphorylphenyl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
SMILESCCOP(=O)(OCC)c1ccc(C2CC(C)CCN2Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C32H45N2O6P/c1-9-38-41(36,39-10-2)25-13-11-24(12-14-25)28-19-22(3)15-17-33(28)21-27-26-16-18-34(31(35)40-32(5,6)7)30(26)23(4)20-29(27)37-8/h11-14,16,18,20,22,28H,9-10,15,17,19,21H2,1-8H3
InChIKeyREHBCYIBOAWKLD-UHFFFAOYSA-N
XLogP7.61
TPSA79.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.69
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[2-(4-diethoxyphosphorylphenyl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate with MolForge

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Related Compounds

4-[[2-(4-diethoxyphosphorylphenyl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
CID 138595743
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
tert-butyl 5-methoxy-7-methyl-4-[[2-(4-methylsulfanylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate
CID 169049787
tert-butyl 5-methoxy-7-methyl-4-[[2-[4-(methylsulfonimidoyl)phenyl]piperidin-1-yl]methyl]indole-1-carboxylate
CID 169049804
tert-butyl 4-[[2-(3-amino-4-methoxycarbonylphenyl)-4-ethoxypiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane
CID 176939892
tert-butyl 4-[[(2S)-4-(cyclopropylmethoxy)-2-(4-ethoxycarbonyl-3-fluorophenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 169049846
tert-butyl 2-(4-diethoxyphosphorylphenyl)-4-methylpiperidine-1-carboxylate
CID 138627641
tert-butyl 4-[[2-(4-hydroxyphenyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 171840232
tert-butyl 5-methoxy-7-methyl-4-[[(2S)-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-4-pyrazin-2-ylpiperidin-1-yl]methyl]indole-1-carboxylate
CID 170632881
4-[[4-ethoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
CID 121362609
tert-butyl 4-[[(2S)-2-(2-amino-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 176939827

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(4-diethoxyphosphorylphenyl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-(4-diethoxyphosphorylphenyl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate (CID 138627773) is tert-butyl 4-[[2-(4-diethoxyphosphorylphenyl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-(4-diethoxyphosphorylphenyl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-(4-diethoxyphosphorylphenyl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate is CCOP(=O)(OCC)c1ccc(C2CC(C)CCN2Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-[[2-(4-diethoxyphosphorylphenyl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate?
The InChIKey is REHBCYIBOAWKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N2O6P/c1-9-38-41(36,39-10-2)25-13-11-24(12-14-25)28-19-22(3)15-17-33(28)21-27-26-16-18-34(31(35)40-32(5,6)7)30(26)23(4)20-29(27)37-8/h11-14,16,18,20,22,28H,9-10,15,17,19,21H2,1-8H3.
What are the key properties of tert-butyl 4-[[2-(4-diethoxyphosphorylphenyl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate?
tert-butyl 4-[[2-(4-diethoxyphosphorylphenyl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate has a molecular weight of 584.69 g/mol, XLogP of 7.61, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(4-diethoxyphosphorylphenyl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate is sourced from PubChem (CID 138627773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).