tert-butyl 4-[[(2S,4S)-4-ethoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate

C31H40N2O6 — CID 121362568

IUPACtert-butyl 4-[[(2S,4S)-4-ethoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
SMILESCCO[C@H]1CCN(Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)[C@H](c2ccc(C(=O)OC)cc2)C1
InChIInChI=1S/C31H40N2O6/c1-8-38-23-13-15-32(26(18-23)21-9-11-22(12-10-21)29(34)37-7)19-25-24-14-16-33(30(35)39-31(3,4)5)28(24)20(2)17-27(25)36-6/h9-12,14,16-17,23,26H,8,13,15,18-19H2,1-7H3/t23-,26-/m0/s1
InChIKeyJGHAVVKPVGISOF-OZXSUGGESA-N
MW536.67 g/mol
LogP6.27
Rot. Bonds7

About tert-butyl 4-[[(2S,4S)-4-ethoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate

tert-butyl 4-[[(2S,4S)-4-ethoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate (PubChem CID 121362568) has the molecular formula C31H40N2O6 and a molecular weight of 536.67 g/mol. Its IUPAC name is tert-butyl 4-[[(2S,4S)-4-ethoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(2S,4S)-4-ethoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
PubChem CID121362568
Molecular FormulaC31H40N2O6
Molecular Weight536.67 g/mol
Exact Mass536.29
IUPAC Nametert-butyl 4-[[(2S,4S)-4-ethoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
SMILESCCO[C@H]1CCN(Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)[C@H](c2ccc(C(=O)OC)cc2)C1
InChIInChI=1S/C31H40N2O6/c1-8-38-23-13-15-32(26(18-23)21-9-11-22(12-10-21)29(34)37-7)19-25-24-14-16-33(30(35)39-31(3,4)5)28(24)20(2)17-27(25)36-6/h9-12,14,16-17,23,26H,8,13,15,18-19H2,1-7H3/t23-,26-/m0/s1
InChIKeyJGHAVVKPVGISOF-OZXSUGGESA-N
XLogP6.27
TPSA79.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2S,4S)-4-ethoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(2S,4S)-4-ethoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate (CID 121362568) is tert-butyl 4-[[(2S,4S)-4-ethoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(2S,4S)-4-ethoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(2S,4S)-4-ethoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate is CCO[C@H]1CCN(Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)[C@H](c2ccc(C(=O)OC)cc2)C1.
What is the InChIKey of tert-butyl 4-[[(2S,4S)-4-ethoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate?
The InChIKey is JGHAVVKPVGISOF-OZXSUGGESA-N. The full InChI is InChI=1S/C31H40N2O6/c1-8-38-23-13-15-32(26(18-23)21-9-11-22(12-10-21)29(34)37-7)19-25-24-14-16-33(30(35)39-31(3,4)5)28(24)20(2)17-27(25)36-6/h9-12,14,16-17,23,26H,8,13,15,18-19H2,1-7H3/t23-,26-/m0/s1.
What are the key properties of tert-butyl 4-[[(2S,4S)-4-ethoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate?
tert-butyl 4-[[(2S,4S)-4-ethoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate has a molecular weight of 536.67 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2S,4S)-4-ethoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate is sourced from PubChem (CID 121362568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).