2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl 4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carboxylate

C35H39N5O6 — CID 20579292

IUPAC2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl 4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carboxylate
SMILESO=C(/C=C/c1ccc(CN(CCOC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CCc2c[nH]c3ccccc23)cc1)NO
InChIInChI=1S/C35H39N5O6/c41-34(37-43)12-10-26-5-7-27(8-6-26)23-38(14-13-29-22-36-31-4-2-1-3-30(29)31)19-20-44-35(42)40-17-15-39(16-18-40)24-28-9-11-32-33(21-28)46-25-45-32/h1-12,21-22,36,43H,13-20,23-25H2,(H,37,41)/b12-10+
InChIKeyFGCXDMHYXXTSEF-ZRDIBKRKSA-N
MW625.73 g/mol
LogP4.41
Rot. Bonds12

About 2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl 4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carboxylate

2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl 4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carboxylate (PubChem CID 20579292) has the molecular formula C35H39N5O6 and a molecular weight of 625.73 g/mol. Its IUPAC name is 2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl 4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl 4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carboxylate
PubChem CID20579292
Molecular FormulaC35H39N5O6
Molecular Weight625.73 g/mol
Exact Mass625.29
IUPAC Name2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl 4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carboxylate
SMILESO=C(/C=C/c1ccc(CN(CCOC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CCc2c[nH]c3ccccc23)cc1)NO
InChIInChI=1S/C35H39N5O6/c41-34(37-43)12-10-26-5-7-27(8-6-26)23-38(14-13-29-22-36-31-4-2-1-3-30(29)31)19-20-44-35(42)40-17-15-39(16-18-40)24-28-9-11-32-33(21-28)46-25-45-32/h1-12,21-22,36,43H,13-20,23-25H2,(H,37,41)/b12-10+
InChIKeyFGCXDMHYXXTSEF-ZRDIBKRKSA-N
XLogP4.41
TPSA119.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.73
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl 4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carboxylate?
The IUPAC name of 2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl 4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carboxylate (CID 20579292) is 2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl 4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carboxylate.
What is the SMILES notation for 2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl 4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carboxylate?
The canonical SMILES for 2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl 4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carboxylate is O=C(/C=C/c1ccc(CN(CCOC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CCc2c[nH]c3ccccc23)cc1)NO.
What is the InChIKey of 2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl 4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carboxylate?
The InChIKey is FGCXDMHYXXTSEF-ZRDIBKRKSA-N. The full InChI is InChI=1S/C35H39N5O6/c41-34(37-43)12-10-26-5-7-27(8-6-26)23-38(14-13-29-22-36-31-4-2-1-3-30(29)31)19-20-44-35(42)40-17-15-39(16-18-40)24-28-9-11-32-33(21-28)46-25-45-32/h1-12,21-22,36,43H,13-20,23-25H2,(H,37,41)/b12-10+.
What are the key properties of 2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl 4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carboxylate?
2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl 4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carboxylate has a molecular weight of 625.73 g/mol, XLogP of 4.41, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl 4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 20579292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).