ethyl 4-[3-[2-oxo-3-phenyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]indol-1-yl]propyl]piperazine-1-carboxylate;dihydrochloride

C37H48Cl2N4O3 — CID 139786162

IUPACethyl 4-[3-[2-oxo-3-phenyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]indol-1-yl]propyl]piperazine-1-carboxylate;dihydrochloride
SMILESCCOC(=O)N1CCN(CCCN2C(=O)C(CCN3CCC(c4ccccc4)CC3)(c3ccccc3)c3ccccc32)CC1.Cl.Cl
InChIInChI=1S/C37H46N4O3.2ClH/c1-2-44-36(43)40-28-26-38(27-29-40)21-11-22-41-34-17-10-9-16-33(34)37(35(41)42,32-14-7-4-8-15-32)20-25-39-23-18-31(19-24-39)30-12-5-3-6-13-30;;/h3-10,12-17,31H,2,11,18-29H2,1H3;2*1H
InChIKeyUHHXDQIAPCJYLC-UHFFFAOYSA-N
MW667.72 g/mol
LogP6.60
Rot. Bonds10

About ethyl 4-[3-[2-oxo-3-phenyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]indol-1-yl]propyl]piperazine-1-carboxylate;dihydrochloride

ethyl 4-[3-[2-oxo-3-phenyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]indol-1-yl]propyl]piperazine-1-carboxylate;dihydrochloride (PubChem CID 139786162) has the molecular formula C37H48Cl2N4O3 and a molecular weight of 667.72 g/mol. Its IUPAC name is ethyl 4-[3-[2-oxo-3-phenyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]indol-1-yl]propyl]piperazine-1-carboxylate;dihydrochloride.

Molecular Properties

Compound Nameethyl 4-[3-[2-oxo-3-phenyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]indol-1-yl]propyl]piperazine-1-carboxylate;dihydrochloride
PubChem CID139786162
Molecular FormulaC37H48Cl2N4O3
Molecular Weight667.72 g/mol
Exact Mass666.31
IUPAC Nameethyl 4-[3-[2-oxo-3-phenyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]indol-1-yl]propyl]piperazine-1-carboxylate;dihydrochloride
SMILESCCOC(=O)N1CCN(CCCN2C(=O)C(CCN3CCC(c4ccccc4)CC3)(c3ccccc3)c3ccccc32)CC1.Cl.Cl
InChIInChI=1S/C37H46N4O3.2ClH/c1-2-44-36(43)40-28-26-38(27-29-40)21-11-22-41-34-17-10-9-16-33(34)37(35(41)42,32-14-7-4-8-15-32)20-25-39-23-18-31(19-24-39)30-12-5-3-6-13-30;;/h3-10,12-17,31H,2,11,18-29H2,1H3;2*1H
InChIKeyUHHXDQIAPCJYLC-UHFFFAOYSA-N
XLogP6.60
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.72
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[3-[2-oxo-3-phenyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]indol-1-yl]propyl]piperazine-1-carboxylate;dihydrochloride with MolForge

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Related Compounds

5-[2-oxo-3-phenyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]indol-1-yl]pentyl acetate;hydrochloride
CID 139786241
1-ethyl-3-phenyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]indol-2-one;hydrochloride
CID 139786250
2-[3-[2-oxo-3-phenyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]indol-1-yl]propyl]isoindole-1,3-dione
CID 57118627
6-(4-phenylpiperidin-1-yl)hexyl 1-phenylcyclopentane-1-carboxylate;hydrochloride
CID 45264328
ethyl 4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl]piperazine-1-carboxylate
CID 47029520
butyl 4-phenylpiperidine-1-carboxylate
CID 22918551
4-[4-[2-(1-ethyl-2-oxo-3-phenylindol-3-yl)ethyl]piperazin-1-yl]benzonitrile
CID 57040062
4-[3-(dimethylamino)propyl]-3-phenyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-indol-2-one;dihydrochloride
CID 67670604
5-(4-bromophenyl)-5-phenyl-3-[3-(4-phenylpiperidin-1-yl)propyl]imidazolidine-2,4-dione;hydrochloride
CID 3043731
6-(diethylamino)-3-phenyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-indol-2-one
CID 67669564
(3S)-1-(dimethylamino)-3-phenyl-3-(2-piperidin-1-ylethyl)indol-2-one
CID 97356398
(3R)-1-(dimethylamino)-3-phenyl-3-(2-piperidin-1-ylethyl)indol-2-one
CID 97356397

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[2-oxo-3-phenyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]indol-1-yl]propyl]piperazine-1-carboxylate;dihydrochloride?
The IUPAC name of ethyl 4-[3-[2-oxo-3-phenyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]indol-1-yl]propyl]piperazine-1-carboxylate;dihydrochloride (CID 139786162) is ethyl 4-[3-[2-oxo-3-phenyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]indol-1-yl]propyl]piperazine-1-carboxylate;dihydrochloride.
What is the SMILES notation for ethyl 4-[3-[2-oxo-3-phenyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]indol-1-yl]propyl]piperazine-1-carboxylate;dihydrochloride?
The canonical SMILES for ethyl 4-[3-[2-oxo-3-phenyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]indol-1-yl]propyl]piperazine-1-carboxylate;dihydrochloride is CCOC(=O)N1CCN(CCCN2C(=O)C(CCN3CCC(c4ccccc4)CC3)(c3ccccc3)c3ccccc32)CC1.Cl.Cl.
What is the InChIKey of ethyl 4-[3-[2-oxo-3-phenyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]indol-1-yl]propyl]piperazine-1-carboxylate;dihydrochloride?
The InChIKey is UHHXDQIAPCJYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N4O3.2ClH/c1-2-44-36(43)40-28-26-38(27-29-40)21-11-22-41-34-17-10-9-16-33(34)37(35(41)42,32-14-7-4-8-15-32)20-25-39-23-18-31(19-24-39)30-12-5-3-6-13-30;;/h3-10,12-17,31H,2,11,18-29H2,1H3;2*1H.
What are the key properties of ethyl 4-[3-[2-oxo-3-phenyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]indol-1-yl]propyl]piperazine-1-carboxylate;dihydrochloride?
ethyl 4-[3-[2-oxo-3-phenyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]indol-1-yl]propyl]piperazine-1-carboxylate;dihydrochloride has a molecular weight of 667.72 g/mol, XLogP of 6.60, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[2-oxo-3-phenyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]indol-1-yl]propyl]piperazine-1-carboxylate;dihydrochloride is sourced from PubChem (CID 139786162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).