methyl 4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate;methyl 4-[(2R,4R)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate;molecular hydrogen

C52H68N4O8 — CID 144777737

IUPACmethyl 4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate;methyl 4-[(2R,4R)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate;molecular hydrogen
SMILESCCO[C@@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@@H](c2ccc(C(=O)OC)cc2)C1.CCO[C@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)OC)cc2)C1.[H][H].[H][H]
InChIInChI=1S/2C26H32N2O4.2H2/c2*1-5-32-20-11-13-28(23(15-20)18-6-8-19(9-7-18)26(29)31-4)16-22-21-10-12-27-25(21)17(2)14-24(22)30-3;;/h2*6-10,12,14,20,23,27H,5,11,13,15-16H2,1-4H3;2*1H/t2*20-,23-;;/m10../s1
InChIKeyBLAXUYFNUOKHRJ-KKFCRDKYSA-N
MW877.14 g/mol
LogP10.52
Rot. Bonds14

About methyl 4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate;methyl 4-[(2R,4R)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate;molecular hydrogen

methyl 4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate;methyl 4-[(2R,4R)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate;molecular hydrogen (PubChem CID 144777737) has the molecular formula C52H68N4O8 and a molecular weight of 877.14 g/mol. Its IUPAC name is methyl 4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate;methyl 4-[(2R,4R)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate;molecular hydrogen.

Molecular Properties

Compound Namemethyl 4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate;methyl 4-[(2R,4R)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate;molecular hydrogen
PubChem CID144777737
Molecular FormulaC52H68N4O8
Molecular Weight877.14 g/mol
Exact Mass876.50
IUPAC Namemethyl 4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate;methyl 4-[(2R,4R)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate;molecular hydrogen
SMILESCCO[C@@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@@H](c2ccc(C(=O)OC)cc2)C1.CCO[C@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)OC)cc2)C1.[H][H].[H][H]
InChIInChI=1S/2C26H32N2O4.2H2/c2*1-5-32-20-11-13-28(23(15-20)18-6-8-19(9-7-18)26(29)31-4)16-22-21-10-12-27-25(21)17(2)14-24(22)30-3;;/h2*6-10,12,14,20,23,27H,5,11,13,15-16H2,1-4H3;2*1H/t2*20-,23-;;/m10../s1
InChIKeyBLAXUYFNUOKHRJ-KKFCRDKYSA-N
XLogP10.52
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.14
LogP ≤ 510.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate;methyl 4-[(2R,4R)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate;methyl 4-[(2R,4R)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate;molecular hydrogen?
The IUPAC name of methyl 4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate;methyl 4-[(2R,4R)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate;molecular hydrogen (CID 144777737) is methyl 4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate;methyl 4-[(2R,4R)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate;molecular hydrogen.
What is the SMILES notation for methyl 4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate;methyl 4-[(2R,4R)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate;molecular hydrogen?
The canonical SMILES for methyl 4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate;methyl 4-[(2R,4R)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate;molecular hydrogen is CCO[C@@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@@H](c2ccc(C(=O)OC)cc2)C1.CCO[C@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)OC)cc2)C1.[H][H].[H][H].
What is the InChIKey of methyl 4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate;methyl 4-[(2R,4R)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate;molecular hydrogen?
The InChIKey is BLAXUYFNUOKHRJ-KKFCRDKYSA-N. The full InChI is InChI=1S/2C26H32N2O4.2H2/c2*1-5-32-20-11-13-28(23(15-20)18-6-8-19(9-7-18)26(29)31-4)16-22-21-10-12-27-25(21)17(2)14-24(22)30-3;;/h2*6-10,12,14,20,23,27H,5,11,13,15-16H2,1-4H3;2*1H/t2*20-,23-;;/m10../s1.
What are the key properties of methyl 4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate;methyl 4-[(2R,4R)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate;molecular hydrogen?
methyl 4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate;methyl 4-[(2R,4R)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate;molecular hydrogen has a molecular weight of 877.14 g/mol, XLogP of 10.52, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate;methyl 4-[(2R,4R)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate;molecular hydrogen is sourced from PubChem (CID 144777737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).