tert-butyl 4-[2-[5-[1-(4-benzylpiperidin-1-yl)ethenyl]-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate

C33H40N4O4 — CID 138530083

IUPACtert-butyl 4-[2-[5-[1-(4-benzylpiperidin-1-yl)ethenyl]-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate
SMILESC=C(c1ccc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c2c1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C33H40N4O4/c1-23(35-14-12-25(13-15-35)20-24-8-6-5-7-9-24)26-10-11-29-27(21-26)28(22-34-29)30(38)31(39)36-16-18-37(19-17-36)32(40)41-33(2,3)4/h5-11,21-22,25,34H,1,12-20H2,2-4H3
InChIKeyFHXVPUGHBAVJEX-UHFFFAOYSA-N
MW556.71 g/mol
LogP5.36
Rot. Bonds6

About tert-butyl 4-[2-[5-[1-(4-benzylpiperidin-1-yl)ethenyl]-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate

tert-butyl 4-[2-[5-[1-(4-benzylpiperidin-1-yl)ethenyl]-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate (PubChem CID 138530083) has the molecular formula C33H40N4O4 and a molecular weight of 556.71 g/mol. Its IUPAC name is tert-butyl 4-[2-[5-[1-(4-benzylpiperidin-1-yl)ethenyl]-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[5-[1-(4-benzylpiperidin-1-yl)ethenyl]-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate
PubChem CID138530083
Molecular FormulaC33H40N4O4
Molecular Weight556.71 g/mol
Exact Mass556.30
IUPAC Nametert-butyl 4-[2-[5-[1-(4-benzylpiperidin-1-yl)ethenyl]-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate
SMILESC=C(c1ccc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c2c1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C33H40N4O4/c1-23(35-14-12-25(13-15-35)20-24-8-6-5-7-9-24)26-10-11-29-27(21-26)28(22-34-29)30(38)31(39)36-16-18-37(19-17-36)32(40)41-33(2,3)4/h5-11,21-22,25,34H,1,12-20H2,2-4H3
InChIKeyFHXVPUGHBAVJEX-UHFFFAOYSA-N
XLogP5.36
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.71
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[5-[1-(4-benzylpiperidin-1-yl)ethenyl]-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[5-[1-(4-benzylpiperidin-1-yl)ethenyl]-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate (CID 138530083) is tert-butyl 4-[2-[5-[1-(4-benzylpiperidin-1-yl)ethenyl]-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[5-[1-(4-benzylpiperidin-1-yl)ethenyl]-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[5-[1-(4-benzylpiperidin-1-yl)ethenyl]-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate is C=C(c1ccc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c2c1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[2-[5-[1-(4-benzylpiperidin-1-yl)ethenyl]-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate?
The InChIKey is FHXVPUGHBAVJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O4/c1-23(35-14-12-25(13-15-35)20-24-8-6-5-7-9-24)26-10-11-29-27(21-26)28(22-34-29)30(38)31(39)36-16-18-37(19-17-36)32(40)41-33(2,3)4/h5-11,21-22,25,34H,1,12-20H2,2-4H3.
What are the key properties of tert-butyl 4-[2-[5-[1-(4-benzylpiperidin-1-yl)ethenyl]-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[5-[1-(4-benzylpiperidin-1-yl)ethenyl]-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate has a molecular weight of 556.71 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[5-[1-(4-benzylpiperidin-1-yl)ethenyl]-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 138530083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).