ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropanoate;bis(2,2,2-trifluoroacetic acid)

C27H35F6N3O6 — CID 87837801

IUPACethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropanoate;bis(2,2,2-trifluoroacetic acid)
SMILESCCOC(=O)C(CC1CCNCC1)N1CCC(c2c[nH]c3ccccc23)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H33N3O2.2C2HF3O2/c1-2-28-23(27)22(15-17-7-11-24-12-8-17)26-13-9-18(10-14-26)20-16-25-21-6-4-3-5-19(20)21;2*3-2(4,5)1(6)7/h3-6,16-18,22,24-25H,2,7-15H2,1H3;2*(H,6,7)
InChIKeyBOFHSGCOCDEDQQ-UHFFFAOYSA-N
MW611.58 g/mol
LogP4.94
Rot. Bonds6

About ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropanoate;bis(2,2,2-trifluoroacetic acid)

ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropanoate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87837801) has the molecular formula C27H35F6N3O6 and a molecular weight of 611.58 g/mol. Its IUPAC name is ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropanoate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Nameethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropanoate;bis(2,2,2-trifluoroacetic acid)
PubChem CID87837801
Molecular FormulaC27H35F6N3O6
Molecular Weight611.58 g/mol
Exact Mass611.24
IUPAC Nameethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropanoate;bis(2,2,2-trifluoroacetic acid)
SMILESCCOC(=O)C(CC1CCNCC1)N1CCC(c2c[nH]c3ccccc23)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H33N3O2.2C2HF3O2/c1-2-28-23(27)22(15-17-7-11-24-12-8-17)26-13-9-18(10-14-26)20-16-25-21-6-4-3-5-19(20)21;2*3-2(4,5)1(6)7/h3-6,16-18,22,24-25H,2,7-15H2,1H3;2*(H,6,7)
InChIKeyBOFHSGCOCDEDQQ-UHFFFAOYSA-N
XLogP4.94
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.58
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropanoate;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropanoate;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropanoate;bis(2,2,2-trifluoroacetic acid) (CID 87837801) is ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropanoate;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropanoate;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropanoate;bis(2,2,2-trifluoroacetic acid) is CCOC(=O)C(CC1CCNCC1)N1CCC(c2c[nH]c3ccccc23)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropanoate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BOFHSGCOCDEDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2.2C2HF3O2/c1-2-28-23(27)22(15-17-7-11-24-12-8-17)26-13-9-18(10-14-26)20-16-25-21-6-4-3-5-19(20)21;2*3-2(4,5)1(6)7/h3-6,16-18,22,24-25H,2,7-15H2,1H3;2*(H,6,7).
What are the key properties of ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropanoate;bis(2,2,2-trifluoroacetic acid)?
ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropanoate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 611.58 g/mol, XLogP of 4.94, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropanoate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87837801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).