ethyl 2-[3-[2-[4-(2-piperidin-1-ylphenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate;hydrochloride

C29H39ClN4O2 — CID 139629694

IUPACethyl 2-[3-[2-[4-(2-piperidin-1-ylphenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate;hydrochloride
SMILESCCOC(=O)Cn1cc(CCN2CCN(c3ccccc3N3CCCCC3)CC2)c2ccccc21.Cl
InChIInChI=1S/C29H38N4O2.ClH/c1-2-35-29(34)23-33-22-24(25-10-4-5-11-26(25)33)14-17-30-18-20-32(21-19-30)28-13-7-6-12-27(28)31-15-8-3-9-16-31;/h4-7,10-13,22H,2-3,8-9,14-21,23H2,1H3;1H
InChIKeyMNNHXRJCWOHVMO-UHFFFAOYSA-N
MW511.11 g/mol
LogP4.98
Rot. Bonds8

About ethyl 2-[3-[2-[4-(2-piperidin-1-ylphenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate;hydrochloride

ethyl 2-[3-[2-[4-(2-piperidin-1-ylphenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate;hydrochloride (PubChem CID 139629694) has the molecular formula C29H39ClN4O2 and a molecular weight of 511.11 g/mol. Its IUPAC name is ethyl 2-[3-[2-[4-(2-piperidin-1-ylphenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[3-[2-[4-(2-piperidin-1-ylphenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate;hydrochloride
PubChem CID139629694
Molecular FormulaC29H39ClN4O2
Molecular Weight511.11 g/mol
Exact Mass510.28
IUPAC Nameethyl 2-[3-[2-[4-(2-piperidin-1-ylphenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate;hydrochloride
SMILESCCOC(=O)Cn1cc(CCN2CCN(c3ccccc3N3CCCCC3)CC2)c2ccccc21.Cl
InChIInChI=1S/C29H38N4O2.ClH/c1-2-35-29(34)23-33-22-24(25-10-4-5-11-26(25)33)14-17-30-18-20-32(21-19-30)28-13-7-6-12-27(28)31-15-8-3-9-16-31;/h4-7,10-13,22H,2-3,8-9,14-21,23H2,1H3;1H
InChIKeyMNNHXRJCWOHVMO-UHFFFAOYSA-N
XLogP4.98
TPSA40.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.11
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[3-[2-[4-(2-piperidin-1-ylphenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate;hydrochloride with MolForge

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Related Compounds

ethyl 2-[3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate
CID 67842030
ethyl 2-[3-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate
CID 139629760
ethyl 2-[3-[2-[4-(3,5-dichlorophenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate
CID 139629685
ethyl 2-[3-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]indol-1-yl]acetate
CID 139629777
ethyl 2-(3-ethylindol-1-yl)acetate
CID 59177495
ethyl 2-[3-[(cyclopropylamino)methyl]indol-1-yl]acetate
CID 58005918
2-[3-(aminomethyl)indol-1-yl]-1-piperidin-1-ylethanone
CID 66407285
ethyl 2-(azepan-1-yl)-9-methylcarbazole-3-carboxylate
CID 43841999
ethyl 2-(3-butanoylindol-1-yl)acetate
CID 4517747
methyl 1-(2-ethoxy-2-oxoethyl)indole-3-carboxylate
CID 654649
2-[1-(2-piperidin-1-ylethyl)indol-3-yl]acetic acid
CID 28783033
ethane;ethyl 2-(3-ethenylindol-1-yl)acetate
CID 145169068

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-[4-(2-piperidin-1-ylphenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate;hydrochloride?
The IUPAC name of ethyl 2-[3-[2-[4-(2-piperidin-1-ylphenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate;hydrochloride (CID 139629694) is ethyl 2-[3-[2-[4-(2-piperidin-1-ylphenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[3-[2-[4-(2-piperidin-1-ylphenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[3-[2-[4-(2-piperidin-1-ylphenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate;hydrochloride is CCOC(=O)Cn1cc(CCN2CCN(c3ccccc3N3CCCCC3)CC2)c2ccccc21.Cl.
What is the InChIKey of ethyl 2-[3-[2-[4-(2-piperidin-1-ylphenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate;hydrochloride?
The InChIKey is MNNHXRJCWOHVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O2.ClH/c1-2-35-29(34)23-33-22-24(25-10-4-5-11-26(25)33)14-17-30-18-20-32(21-19-30)28-13-7-6-12-27(28)31-15-8-3-9-16-31;/h4-7,10-13,22H,2-3,8-9,14-21,23H2,1H3;1H.
What are the key properties of ethyl 2-[3-[2-[4-(2-piperidin-1-ylphenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate;hydrochloride?
ethyl 2-[3-[2-[4-(2-piperidin-1-ylphenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate;hydrochloride has a molecular weight of 511.11 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-[4-(2-piperidin-1-ylphenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate;hydrochloride is sourced from PubChem (CID 139629694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).