bis[1-(cyclohexylamino)-3-(1H-indol-4-yloxy)propan-2-yl] (Z)-but-2-enedioate

C38H48N4O6 — CID 67742525

IUPACbis[1-(cyclohexylamino)-3-(1H-indol-4-yloxy)propan-2-yl] (Z)-but-2-enedioate
SMILESO=C(/C=C\C(=O)OC(CNC1CCCCC1)COc1cccc2[nH]ccc12)OC(CNC1CCCCC1)COc1cccc2[nH]ccc12
InChIInChI=1S/C38H48N4O6/c43-37(47-29(23-41-27-9-3-1-4-10-27)25-45-35-15-7-13-33-31(35)19-21-39-33)17-18-38(44)48-30(24-42-28-11-5-2-6-12-28)26-46-36-16-8-14-34-32(36)20-22-40-34/h7-8,13-22,27-30,39-42H,1-6,9-12,23-26H2/b18-17-
InChIKeyBMAKEDRMFOZOMD-ZCXUNETKSA-N
MW656.82 g/mol
LogP6.33
Rot. Bonds16

About bis[1-(cyclohexylamino)-3-(1H-indol-4-yloxy)propan-2-yl] (Z)-but-2-enedioate

bis[1-(cyclohexylamino)-3-(1H-indol-4-yloxy)propan-2-yl] (Z)-but-2-enedioate (PubChem CID 67742525) has the molecular formula C38H48N4O6 and a molecular weight of 656.82 g/mol. Its IUPAC name is bis[1-(cyclohexylamino)-3-(1H-indol-4-yloxy)propan-2-yl] (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis[1-(cyclohexylamino)-3-(1H-indol-4-yloxy)propan-2-yl] (Z)-but-2-enedioate
PubChem CID67742525
Molecular FormulaC38H48N4O6
Molecular Weight656.82 g/mol
Exact Mass656.36
IUPAC Namebis[1-(cyclohexylamino)-3-(1H-indol-4-yloxy)propan-2-yl] (Z)-but-2-enedioate
SMILESO=C(/C=C\C(=O)OC(CNC1CCCCC1)COc1cccc2[nH]ccc12)OC(CNC1CCCCC1)COc1cccc2[nH]ccc12
InChIInChI=1S/C38H48N4O6/c43-37(47-29(23-41-27-9-3-1-4-10-27)25-45-35-15-7-13-33-31(35)19-21-39-33)17-18-38(44)48-30(24-42-28-11-5-2-6-12-28)26-46-36-16-8-14-34-32(36)20-22-40-34/h7-8,13-22,27-30,39-42H,1-6,9-12,23-26H2/b18-17-
InChIKeyBMAKEDRMFOZOMD-ZCXUNETKSA-N
XLogP6.33
TPSA126.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.82
LogP ≤ 56.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis[1-(cyclohexylamino)-3-(1H-indol-4-yloxy)propan-2-yl] (Z)-but-2-enedioate with MolForge

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Launch Full Analysis

Related Compounds

[1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-yl] cyclohexanecarboxylate
CID 154158543
1-(1H-indol-4-yloxy)-3-[(3-methylcyclohexyl)amino]propan-2-ol
CID 22113437
(E)-but-2-enedioic acid;1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol
CID 6443036
[1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-yl] 2-(2-methoxyphenyl)acetate
CID 15289315
2-hydroxy-3-(1H-indol-4-yloxy)propanoic acid
CID 13116553
bis[1-(cyclopentylamino)-3-(2-cyclopentylphenoxy)propan-2-yl] oxalate
CID 57135087
2-[(2S)-1-(1-azabicyclo[3.2.2]nonan-2-yl)-3-(1H-indol-4-yloxy)propan-2-yl]oxy-2-oxoacetic acid
CID 57315317
(2R)-1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 172866223
bis[1-(4-benzylpiperidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-yl] oxalate
CID 57287339
(2S)-1-(cycloheptylamino)-3-naphthalen-1-yloxypropan-2-ol
CID 2086466
(2R)-1-(cycloheptylamino)-3-naphthalen-1-yloxypropan-2-ol
CID 2086464
2-[(2S)-1-(4-benzhydrylpiperidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-yl]oxy-2-oxoacetic acid
CID 57202347

Frequently Asked Questions

What is the IUPAC name of bis[1-(cyclohexylamino)-3-(1H-indol-4-yloxy)propan-2-yl] (Z)-but-2-enedioate?
The IUPAC name of bis[1-(cyclohexylamino)-3-(1H-indol-4-yloxy)propan-2-yl] (Z)-but-2-enedioate (CID 67742525) is bis[1-(cyclohexylamino)-3-(1H-indol-4-yloxy)propan-2-yl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[1-(cyclohexylamino)-3-(1H-indol-4-yloxy)propan-2-yl] (Z)-but-2-enedioate?
The canonical SMILES for bis[1-(cyclohexylamino)-3-(1H-indol-4-yloxy)propan-2-yl] (Z)-but-2-enedioate is O=C(/C=C\C(=O)OC(CNC1CCCCC1)COc1cccc2[nH]ccc12)OC(CNC1CCCCC1)COc1cccc2[nH]ccc12.
What is the InChIKey of bis[1-(cyclohexylamino)-3-(1H-indol-4-yloxy)propan-2-yl] (Z)-but-2-enedioate?
The InChIKey is BMAKEDRMFOZOMD-ZCXUNETKSA-N. The full InChI is InChI=1S/C38H48N4O6/c43-37(47-29(23-41-27-9-3-1-4-10-27)25-45-35-15-7-13-33-31(35)19-21-39-33)17-18-38(44)48-30(24-42-28-11-5-2-6-12-28)26-46-36-16-8-14-34-32(36)20-22-40-34/h7-8,13-22,27-30,39-42H,1-6,9-12,23-26H2/b18-17-.
What are the key properties of bis[1-(cyclohexylamino)-3-(1H-indol-4-yloxy)propan-2-yl] (Z)-but-2-enedioate?
bis[1-(cyclohexylamino)-3-(1H-indol-4-yloxy)propan-2-yl] (Z)-but-2-enedioate has a molecular weight of 656.82 g/mol, XLogP of 6.33, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(cyclohexylamino)-3-(1H-indol-4-yloxy)propan-2-yl] (Z)-but-2-enedioate is sourced from PubChem (CID 67742525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).